benzyl (2S)-2-amino-3-methylbutanoate

• ChemBase ID: 179426
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C([C@@H](C(=O)OCc1ccccc1)N)(C)C
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1
• InChIKey: YIRBOOICRQFSOK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-amino-3-methylbutanoate
• IUPAC Traditional name: benzyl (2S)-2-amino-3-methylbutanoate
• Synonyms: L-Valine Phenylmethyl Ester; Benzyl L-Valinate; Valine Benzyl Ester; L-Valine Benzyl Ester

Database IDs

• CAS Number: 21760-98-5
• PubChem SID: 164235336
• PubChem CID: 6950584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23362346
• LogD (pH = 7.4): 1.8380665
• Log P: 2.179151
• Molar Refractivity: 58.8746 cm^3
• Polarizability: 23.664743 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - V094270

L-Valine Benzyl Ester is a L-Valine derivative useful as intermediate for the preparation of peptides.

REFERENCES

• Kimura, S., et al.: Int. J. Biol. Macromolec., 3, 225 (1981)