(2R)-2-(2-chloroacetamido)propanoic acid

• ChemBase ID: 85090
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: N([C@@H](C(=O)O)C)C(=O)CCl
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
• InChIKey: HTAQFYLADZNZHZ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239132
• PubChem SID: 162072206
• PubChem CID: 2795116

CALCULATED PROPERTIES

• Acid pKa: 3.4927814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2211313
• LogD (pH = 7.4): -3.6000252
• Log P: -0.2225209
• Molar Refractivity: 34.6943 cm^3
• Polarizability: 13.734634 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true