3-[(4-methylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 71494
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(CCC(=O)O)Nc1ccc(C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: OHHAQFFMXQEGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(4-Methylphenyl)amino]-4-oxobutanoic acid

Database IDs

• PubChem SID: 162103902
• PubChem CID: 675566

CALCULATED PROPERTIES

• Acid pKa: 4.1516156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18466115
• LogD (pH = 7.4): -1.5165466
• Log P: 1.5492404
• Molar Refractivity: 56.8555 cm^3
• Polarizability: 21.19005 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT