(2R)-2-(2-chloroacetamido)pentanoic acid

• ChemBase ID: 85092
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: N([C@@H](C(=O)O)CCC)C(=O)CCl
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C7H12ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1
• InChIKey: KWMCURFIQFSPEW-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276359
• PubChem SID: 162072208
• PubChem CID: 45933860

CALCULATED PROPERTIES

• Acid pKa: 3.8077998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.950091
• LogD (pH = 7.4): -2.5141854
• Log P: 0.74457014
• Molar Refractivity: 43.8193 cm^3
• Polarizability: 17.340496 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true