3-carbamoyl-2-(phenylformamido)propanoic acid

• ChemBase ID: 119845
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: C(=O)(NC(CC(=O)N)C(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(C(=O)O)CC(=O)N
• InChI: InChI=1S/C11H12N2O4/c12-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,14)(H,13,15)(H,16,17)
• InChIKey: CNRAIJZCOJXFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-(phenylformamido)propanoic acid
• Synonyms: 4-amino-2-benzamido-4-oxobutanoic acid; 2-Benzoylamino-succinamic acid

Database IDs

• CAS Number: 29880-25-9
• MDL Number: MFCD00091963
• PubChem SID: 162107940
• PubChem CID: 229813

CALCULATED PROPERTIES

• Acid pKa: 3.5235732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3234553
• LogD (pH = 7.4): -3.7226586
• Log P: -0.3544448
• Molar Refractivity: 58.4692 cm^3
• Polarizability: 22.354416 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%