(2S)-2-amino-2,3-dimethylbutanoic acid

• ChemBase ID: 174567
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C([C@@](N)(C)C(=O)O)(C)C
• Canonical SMILES: CC([C@@](C(=O)O)(N)C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1
• InChIKey: GPYTYOMSQHBYTK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-amino-2,3-dimethylbutanoic acid
• Synonyms: 3-Methyl-L-isovaline; (S)-α-Methylvaline; (S)-2-Methylvaline; L-α-Methylvaline; α-Methyl-L-valine; (2S)-2-Amino-2,3-dimethylbutanoic acid

Database IDs

• CAS Number: 53940-83-3
• PubChem SID: 164230477
• PubChem CID: 7408715

CALCULATED PROPERTIES

• Acid pKa: 2.755783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5211192
• LogD (pH = 7.4): -1.521942
• Log P: -1.5207158
• Molar Refractivity: 34.2062 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M338540

Used in the preparation of medicinal and herbicidal agents.

REFERENCES

• Cronin, J., et al.: Science, 275, 951 (1997)
• Podlech, J., et al.: Cell Mol. Life. Sci., 58, 44 (1997)
• Lee, S., et al.: J. Biol. Chem., 278, 46649 (1997)