| Size | Price | Stock | Qty |
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| 5g |
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| Other Sizes |
| Targets |
This compound does not possess a specific biological target; its primary function is as a chemical building block for peptide synthesis and medicinal chemistry. As a phenylalanine analogue, it is used to introduce methylsulfonyl-substituted phenylalanine residues into peptides. The methylsulfonyl group is a common pharmacophore in drug discovery, often used to modulate the physicochemical properties (such as hydrogen bonding and solubility) and biological activity of drug candidates. The benzyl ester protects the carboxylic acid and can be removed by hydrogenolysis.
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| 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].
This compound is not a biological agent and does not exhibit direct in vitro biological activity in a pharmacological sense. Its value lies in its chemical utility as a protected amino acid building block. Amino acids and amino acid derivatives have been commercially used as ergogenic supplements. Any biological activity would reside in the final deprotected peptide product or drug candidate synthesized using this building block, not in the protected intermediate itself. |
| ln Vivo |
(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride is not administered in vivo as a therapeutic agent. It is a research chemical utilized exclusively as a building block in peptide synthesis and medicinal chemistry. The final deprotected product, not this protected intermediate, would be the subject of in vivo pharmacological testing for therapeutic efficacy and safety. The compound is for research use only and is not intended for human or veterinary therapeutic applications.
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| Enzyme Assay |
Non-cellular enzyme/receptor binding assays are not applicable to this compound as it is not biologically active. Its use is exclusively in organic synthesis and peptide chemistry. A typical protocol involves its use as a building block in peptide synthesis, where the benzyl ester can be removed by hydrogenolysis (H2/Pd-C) to reveal the free carboxylic acid for coupling with other amino acids using standard coupling reagents. The hydrochloride salt form provides enhanced solubility and stability.
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| Cell Assay |
This compound is not used in cell-based assays as a therapeutic agent. Its applications are in synthetic chemistry and peptide synthesis. It should be stored as a powder at -20°C or below. It is a solid. Purity is typically ≥95%. The compound is soluble in common organic solvents such as DMF and DMSO. The product is for research purposes only and is not intended for human or veterinary use.
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| Animal Protocol |
In vivo animal experiments do not involve this compound as a test article. It is a chemical intermediate used in the synthesis of peptide-based drug candidates. If a researcher synthesizes a therapeutic peptide or drug candidate using this building block, that final deprotected and purified product would be subjected to animal testing for pharmacokinetics, efficacy, and toxicity. The protected amino acid itself is never administered to animals as a test compound.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable to this compound as it is not a drug. It is a small molecule (MW 369.86 g/mol) with the formula C17H20ClNO4S. Its properties are relevant for chemical handling and storage rather than for systemic exposure or ADME studies. The compound is not designed to be bioavailable, as the benzyl ester and hydrochloride salt are intended for synthetic utility, not for bioavailability.
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| Toxicity/Toxicokinetics |
The toxicity of this compound is not extensively documented, as it is a research chemical not intended for human or veterinary use. As with all amino acid derivatives, standard laboratory safety precautions should be followed, including handling in a well-ventilated area with appropriate personal protective equipment (gloves, lab coat, safety glasses). The compound should be stored as a powder at -20°C or below and protected from moisture. It is not intended for diagnostic, therapeutic, or other medical applications.
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| 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):1793-807.
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| Additional Infomation |
See other relationships...
(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride is a phenylalanine analogue used as a building block in peptide synthesis and medicinal chemistry. The methylsulfonyl group is a common pharmacophore in drug discovery, often used to modulate the physicochemical properties and biological activity of drug candidates. The benzyl ester protects the carboxylic acid and can be removed by hydrogenolysis. This compound is not a pharmaceutical and has no clinical trials or approved therapeutic status. |
| Molecular Formula |
C17H20CLNO4S
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|---|---|
| Molecular Weight |
369.86
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| Exact Mass |
369.08
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| CAS # |
1194550-59-8
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| PubChem CID |
44514642
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| Appearance |
White to off-white solid powder
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| LogP |
4.286
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
24
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| Complexity |
479
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N.Cl
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| InChi Key |
QMFDSGLDMSBMLX-NTISSMGPSA-N
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| InChi Code |
InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
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| Chemical Name |
benzyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| 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
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| 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
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *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 : PEG300 ：Tween 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). View More
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)] 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). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7037 mL | 13.5186 mL | 27.0373 mL | |
| 5 mM | 0.5407 mL | 2.7037 mL | 5.4075 mL | |
| 10 mM | 0.2704 mL | 1.3519 mL | 2.7037 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.
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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