3-[(diphenylmethyl)carbamoyl]propanoic acid

• ChemBase ID: 11042
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: N(C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)O
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C17H17NO3/c19-15(11-12-16(20)21)18-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,19)(H,20,21)
• InChIKey: WYGOGSVHGJFUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diphenylmethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-(diphenylmethylcarbamoyl)propanoic acid
• Synonyms: N-Benzhydrylsuccinamic acid

Database IDs

• CAS Number: 6622-07-7
• MDL Number: MFCD01175776
• PubChem SID: 160974349
• PubChem CID: 245011

CALCULATED PROPERTIES

• Acid pKa: 4.391636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3876575
• LogD (pH = 7.4): -0.3674731
• Log P: 2.5269637
• Molar Refractivity: 79.1513 cm^3
• Polarizability: 30.839865 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false