3-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)propanoic acid

• ChemBase ID: 23687
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(N(c1ccccc1)C)c1ccc(NC(=O)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H18N2O4/c1-20(15-5-3-2-4-6-15)18(24)13-7-9-14(10-8-13)19-16(21)11-12-17(22)23/h2-10H,11-12H2,1H3,(H,19,21)(H,22,23)
• InChIKey: HVVDYJQKOFKSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• Synonyms: 4-{4-[(Methylanilino)carbonyl]anilino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09464390
• PubChem SID: 160986994
• PubChem CID: 17230136

CALCULATED PROPERTIES

• Acid pKa: 3.8371649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3254605
• LogD (pH = 7.4): -1.2531503
• Log P: 1.9917698
• Molar Refractivity: 90.4637 cm^3
• Polarizability: 33.86762 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false