(2R)-2-[2-(phenylformamido)acetamido]butanedioic acid

• ChemBase ID: 183425
• Molecular Formular: C13H14N2O6
• Molecular Mass: 294.26006
• Monoisotopic Mass: 294.08518618
• SMILES: C([C@H](C(=O)O)NC(=O)CNC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CC(=O)O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O6/c16-10(15-9(13(20)21)6-11(17)18)7-14-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t9-/m1/s1
• InChIKey: OGWNIHKOAPJTKW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(phenylformamido)acetamido]butanedioic acid
• IUPAC Traditional name: (2R)-2-[2-(phenylformamido)acetamido]butanedioic acid

Database IDs

• PubChem SID: 164239335
• PubChem CID: 45490425

CALCULATED PROPERTIES

• Acid pKa: 3.2320628
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.525953
• LogD (pH = 7.4): -6.479149
• Log P: -0.6527854
• Molar Refractivity: 69.4505 cm^3
• Polarizability: 26.665049 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds