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| Other Sizes |
| Targets |
H-Asp(OtBu)-OtBu.HCl is classified as a protected amino acid and aspartic acid analogue. It does not have a specific biological receptor target. Its primary application is as a building block in peptide synthesis for introducing aspartic acid residues with C-terminal tert-butyl ester protection. The tert-butyl groups protect the carboxyl groups during peptide chain assembly and can be selectively removed under acidic conditions.
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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].
In vitro activity for H-Asp(OtBu)-OtBu.HCl is primarily as a peptide synthesis reagent. Amino acids and amino acid derivatives have been commercially used as ergogenic supplements. They influence the secretion of anabolic hormones, supply of fuel during exercise, mental performance during stress-related tasks and prevent exercise-induced muscle damage. H-Asp(OtBu)-OtBu.HCl itself is not directly biologically active; its utility is in preparing aspartic acid-containing peptides for subsequent biological evaluation. |
| ln Vivo |
In vivo activity data for H-Asp(OtBu)-OtBu.HCl as a standalone compound is not applicable. It is a protected amino acid ester used exclusively as a research building block and is not intended for direct in vivo administration. The compound may be used in neurological comparison studies with structurally similar compounds and may have applications in studying metabolic disorders of non-alcoholic hepatitis. Peptides synthesized using this building block may be evaluated in animal models after deprotection.
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| Enzyme Assay |
In vitro SPPS protocols for H-Asp(OtBu)-OtBu.HCl involve standard peptide synthesis chemistry. The compound is activated with coupling reagents such as HATU or HBTU and DIPEA in DMF, then coupled to a growing peptide chain. The tert-butyl esters are removed with TFA during final peptide cleavage. Purity is typically ≥98%. Appearance is a white powder.
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| Cell Assay |
Cell-based protocols are not directly applicable to H-Asp(OtBu)-OtBu.HCl as it is a protected amino acid derivative and not typically used in cell culture. Aspartic acid-containing peptides synthesized using this reagent can be tested in cell culture after deprotection and purification. Peptides are dissolved in DMSO or appropriate buffers and added to cells at concentrations of 0.1-100 µM for 24-72 hours.
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| Animal Protocol |
Animal studies with H-Asp(OtBu)-OtBu.HCl are not conducted directly. Peptides containing aspartic acid residues synthesized using this building block may be evaluated in vivo. Protocols involve administration of the peptide via appropriate routes in animal models. Pharmacokinetic sampling, efficacy assessment, and toxicological evaluation follow standard preclinical study designs.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for H-Asp(OtBu)-OtBu.HCl as a standalone compound is not applicable. The compound has a molecular weight of 281.78 g/mol, formula C12H24ClNO4, and CAS number 1791-13-5. It appears as a white powder. Storage is recommended in a cool, dry place. The tert-butyl groups are removed under acidic conditions during peptide deprotection.
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| Toxicity/Toxicokinetics |
Limited toxicological data is available for H-Asp(OtBu)-OtBu.HCl. The compound is for research use only and is not intended for human therapeutic use. Standard safety precautions for handling protected amino acids should be observed. No specific toxicity studies have been reported.
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| References | |
| Additional Infomation |
H-Asp(OtBu)-OtBu.HCl (CAS#: 1791-13-5) is also known as L-Aspartic acid di-tert-butyl ester hydrochloride and Di-tert-butyl L-Aspartate Hydrochloride. Its molecular formula is C12H24ClNO4. It is a protected aspartic acid building block used in SPPS. It has no approved therapeutic indications.
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| Molecular Formula |
C12H24CLNO4
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| Molecular Weight |
281.77626
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| Exact Mass |
281.139
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| CAS # |
1791-13-5
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| Related CAS # |
H-D-Asp(OtBu)-OtBu·HCl; 135904-71-1
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| PubChem CID |
13768146
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| Appearance |
White to off-white powder
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| Boiling Point |
339.8ºC at 760 mmHg
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| Melting Point |
150 °C(dec.)
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| Flash Point |
159.3ºC
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| Vapour Pressure |
6.39E-05mmHg at 25°C
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| LogP |
2.889
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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 |
18
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| Complexity |
286
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O=C(OC(C)(C)C)[C@@H](N)CC(OC(C)(C)C)=O.[H]Cl
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| InChi Key |
GVLZIMQSYQDAHB-QRPNPIFTSA-N
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| InChi Code |
InChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1
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| Chemical Name |
ditert-butyl (2S)-2-aminobutanedioate;hydrochloride
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| Synonyms |
H-Asp(OtBu)-OtBu.HCl
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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) |
DMSO: ~100 mg/mL (~354.9 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.87 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (8.87 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.87 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.5489 mL | 17.7443 mL | 35.4887 mL | |
| 5 mM | 0.7098 mL | 3.5489 mL | 7.0977 mL | |
| 10 mM | 0.3549 mL | 1.7744 mL | 3.5489 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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