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

• ChemBase ID: 245471
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(NCc1ccccc1)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)NCc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C18H18N2O4/c21-16(9-10-17(22)23)20-15-8-4-7-14(11-15)18(24)19-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: LMDXSRYWFSPQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(benzylcarbamoyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(benzylcarbamoyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 3-{[3-(benzylcarbamoyl)phenyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD06066685
• PubChem SID: 164301381
• PubChem CID: 28638773

CALCULATED PROPERTIES

• Acid pKa: 3.7226157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.057644475
• LogD (pH = 7.4): -1.4616148
• Log P: 1.8346084
• Molar Refractivity: 90.402 cm^3
• Polarizability: 33.68869 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%