2-(2,2-diphenylacetamido)-3-phenylpropanoic acid

• ChemBase ID: 228298
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H21NO3/c25-22(24-20(23(26)27)16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,24,25)(H,26,27)
• InChIKey: QVEDURKSSUBWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2,2-diphenylacetamido)-3-phenylpropanoic acid
• Synonyms: 2-Diphenylacetylamino-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00367472
• PubChem SID: 164284208
• PubChem CID: 3516847

CALCULATED PROPERTIES

• Acid pKa: 4.092621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.986805
• LogD (pH = 7.4): 1.3040289
• Log P: 4.407592
• Molar Refractivity: 103.9515 cm^3
• Polarizability: 40.444744 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%