(2R)-2-(2-chloroacetamido)pentanedioic acid

• ChemBase ID: 85096
• Molecular Formular: C7H10ClNO5
• Molecular Mass: 223.611
• Monoisotopic Mass: 223.02475011
• SMILES: N([C@@H](C(=O)O)CCC(=O)O)C(=O)CCl
• Canonical SMILES: OC(=O)[C@H](NC(=O)CCl)CCC(=O)O
• InChI: InChI=1S/C7H10ClNO5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1
• InChIKey: RYWXHONDNXJXKM-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239136
• PubChem SID: 162072212
• PubChem CID: 45933861

CALCULATED PROPERTIES

• Acid pKa: 3.3126805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.119516
• LogD (pH = 7.4): -7.104627
• Log P: -0.5756716
• Molar Refractivity: 45.4847 cm^3
• Polarizability: 18.083323 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true