methyl (2S)-2-amino-2-methylbutanoate hydrochloride

• ChemBase ID: 801062
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.C(=O)([C@@](CC)(C)N)OC
• Canonical SMILES: COC(=O)[C@](CC)(N)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4-6(2,7)5(8)9-3;/h4,7H2,1-3H3;1H/t6-;/m0./s1
• InChIKey: HVPPPARGXDTDEY-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-2-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-2-methylbutanoate hydrochloride
• Synonyms: (S)-2-Amino-2-methyl-butyric acid methyl ester hydrochloride

Database IDs

• CAS Number: 92760-72-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5865785
• LogD (pH = 7.4): 0.07252708
• Log P: 0.522471
• Molar Refractivity: 34.5037 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%