3-(benzylcarbamoyl)propanoic acid

• ChemBase ID: 21785
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NCc1ccccc1)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)NCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
• InChIKey: GFVMZKFJMYHDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(benzylcarbamoyl)propanoic acid
• Synonyms: 4-(Benzylamino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00449649
• PubChem SID: 160985092
• PubChem CID: 693076

CALCULATED PROPERTIES

• Acid pKa: 4.392904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39541143
• LogD (pH = 7.4): -2.1507397
• Log P: 0.7427236
• Molar Refractivity: 54.8685 cm^3
• Polarizability: 21.273605 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false