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(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride

(S)-4-Methyl-2-(methylamino)pentanoic acid HCl is a leucine analogue.
(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride
(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride Chemical Structure CAS No.: 66866-69-1
Product category: Amino Acid Derivatives
This product is for research use only, not for human use. We do not sell to patients.
Size Price Stock Qty
5g
Other Sizes
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Product Description
(S)-4-Methyl-2-(methylamino)pentanoic acid HCl is a leucine analogue.
(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride (CAS 66866-69-1) is a chiral, non-proteinogenic amino acid derivative. Also known as methyl-L-leucine hydrochloride, its molecular formula is C7H16ClNO2 with a molecular weight of 181.66 g/mol. Structurally, it is an L-leucine molecule where the amino group is methylated. This compound serves as a valuable building block in synthetic chemistry and biochemical research. It is commonly used in the synthesis of more complex molecules, such as peptides and peptidomimetics, where introducing a methyl group can modulate the biological activity, stability, and conformation of the final product.
Biological Activity I Assay Protocols (From Reference)
Targets
(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride does not have a specific therapeutic target. It is a synthetic intermediate, not a pharmacologically active compound. Its "target" in a research context is the specific site within a larger molecule where it is incorporated as a building block. By introducing a methylated amino acid residue, it can alter the properties of the final peptide or peptidomimetic, potentially affecting its interaction with biological targets like enzymes, receptors, or protein-protein interfaces. Its role is structural, not functional.
ln Vitro
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
The compound itself is a chemical intermediate and does not possess intrinsic in vitro biological activity. It is not tested in standard biological assays for effects on cell viability, proliferation, or signaling pathways. Its value is in its utility for synthesizing biologically active molecules. As a building block, it can be used to create peptide analogs with altered properties, such as increased resistance to enzymatic degradation, which are then studied for their biological activity.
ln Vivo
As a synthetic intermediate, (S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride is not designed for in vivo use and has no reported intrinsic biological activity in animal models. It is not administered to animals for therapeutic or pharmacological testing. Its role is confined to the laboratory as a chemical precursor for the synthesis of more complex molecules that may eventually be studied in vivo.
Enzyme Assay
Cell-free assays are not applicable to (S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride. It is not a biologically active compound and is not used in enzyme/receptor binding studies. Its use is restricted to being a chemical reagent in synthetic organic chemistry. It may be used as a standard or reference material in analytical chemistry, but not in biochemical assays.
Cell Assay
No cell-based assays are performed with this compound. As a non-biological chemical intermediate, it is not used to treat cells for the purpose of studying a biological effect. Its application is in the test tube for chemical synthesis, not in the petri dish for biological experiments.
Animal Protocol
(S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride is not used in animal studies. It is a reagent for chemical synthesis and is not a drug candidate. No in vivo experiments are conducted with this compound to evaluate a therapeutic or toxicological effect.
ADME/Pharmacokinetics
This compound is not a drug and is not subject to pharmacokinetic evaluation. PK parameters (e.g., absorption, distribution, metabolism, excretion) are relevant only for compounds intended for systemic administration. As a synthetic intermediate, it has no such data.
Toxicity/Toxicokinetics
The toxicological profile of (S)-4-Methyl-2-(methylamino)pentanoic acid hydrochloride is not well characterized. Standard safety precautions for handling fine chemicals should be followed. It may cause skin, eye, and respiratory tract irritation. Use appropriate personal protective equipment and work in a well-ventilated area. Ingestion and inhalation should be avoided. In case of accidental exposure, seek medical advice.
References
[1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144.
Additional Infomation
This compound is not a drug. It is a specialized chemical building block (methyl-L-leucine hydrochloride) for research and development. It is used in synthetic chemistry to introduce a methylated leucine residue into peptides or other molecules. This modification is a common strategy in medicinal chemistry to improve the metabolic stability, bioavailability, or target affinity of peptide-based drug candidates. It is not approved for any clinical use.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C7H16CLNO2
Molecular Weight
181.66
Exact Mass
181.086
CAS #
66866-69-1
PubChem CID
2777992
Appearance
White to off-white solid powder
Melting Point
159-165 °C
LogP
1.898
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Heavy Atom Count
11
Complexity
112
Defined Atom Stereocenter Count
1
SMILES
CC(C)C[C@@H](C(=O)O)NC.Cl
InChi Key
QYFWCUVWMMTENJ-RGMNGODLSA-N
InChi Code
InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m0./s1
Chemical Name
(2S)-4-methyl-2-(methylamino)pentanoic acid;hydrochloride
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
Solubility (In Vivo)
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.

Injection Formulations
(e.g. IP/IV/IM/SC)
Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution 50 μL Tween 80 850 μL Saline)
*Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution.
Injection Formulation 2: DMSO : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO 400 μLPEG300 50 μL Tween 80 450 μL Saline)
Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO 900 μL Corn oil)
Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals).
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Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO 900 μL (20% SBE-β-CD in saline)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO 100 μLPEG300 200 μL castor oil 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol 100 μL Cremophor 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH 400 μLPEG300 50 μL Tween 80 450 μL Saline)


Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium)
Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose
Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals).
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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders


Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 5.5048 mL 27.5239 mL 55.0479 mL
5 mM 1.1010 mL 5.5048 mL 11.0096 mL
10 mM 0.5505 mL 2.7524 mL 5.5048 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

  • Calculate the Mass of a compound required to prepare a solution of known volume and concentration
  • Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
  • Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume
An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
  • To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.
Definitions of molecular mass, molecular weight, molar mass and molar weight:
  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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Calculation results

Working concentration mg/mL;

Method for preparing DMSO stock solution mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.

(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
             (2) Be sure to add the solvent(s) in order.

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