methyl (2R)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 797658
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.C(=O)([C@@H](C(C)C)N)OC
• Canonical SMILES: COC(=O)[C@@H](C(C)C)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
• InChIKey: KUGLDBMQKZTXPW-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: (R)-Methyl 2-aMino-3-Methylbutanoate hydrochloride

Database IDs

• CAS Number: 7146-15-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4914988
• LogD (pH = 7.4): 0.113204986
• Log P: 0.45467797
• Molar Refractivity: 34.262 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: 98%