3-(2,2-diphenylacetamido)propanoic acid

• ChemBase ID: 10833
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=O)(C(c1ccccc1)c1ccccc1)NCCC(=O)O
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C17H17NO3/c19-15(20)11-12-18-17(21)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,21)(H,19,20)
• InChIKey: FCHAMONAOZBQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-diphenylacetamido)propanoic acid
• IUPAC Traditional name: 3-(2,2-diphenylacetamido)propanoic acid
• Synonyms: 3-Diphenylacetylaminopropionic acid

Database IDs

• MDL Number: MFCD00416945
• PubChem SID: 160974140
• PubChem CID: 816535

CALCULATED PROPERTIES

• Acid pKa: 4.397968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2860553
• LogD (pH = 7.4): -0.47005433
• Log P: 2.419514
• Molar Refractivity: 79.538 cm^3
• Polarizability: 30.841751 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