(2R)-2-(2-chloroacetamido)-3-methylbutanoic acid

• ChemBase ID: 85095
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: N([C@@H](C(=O)O)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1
• InChIKey: LJRISAYPKJORFZ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-chloroacetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-(2-chloroacetamido)-3-methylbutanoic acid
• Synonyms: 2-[(2-chloroacetyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD00239134
• PubChem SID: 162072211
• PubChem CID: 1549716

CALCULATED PROPERTIES

• Acid pKa: 3.804101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.033259
• LogD (pH = 7.4): -2.5955
• Log P: 0.66497433
• Molar Refractivity: 43.6899 cm^3
• Polarizability: 17.340496 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true