(2R)-2-(2,2-diphenylacetamido)-2-phenylacetic acid

• ChemBase ID: 59548
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: C(=O)(N[C@@H](C(=O)O)c1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H19NO3/c24-21(23-20(22(25)26)18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H,(H,23,24)(H,25,26)/t20-/m1/s1
• InChIKey: TUEBEFJSLZPNJI-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,2-diphenylacetamido)-2-phenylacetic acid
• IUPAC Traditional name: (R)-(2,2-diphenylacetamido)(phenyl)acetic acid
• Synonyms: (2R)-[(Diphenylacetyl)amino](phenyl)acetic acid

Database IDs

• MDL Number: MFCD09856783
• PubChem SID: 162064311
• PubChem CID: 17601401

CALCULATED PROPERTIES

• Acid pKa: 3.9592173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5702565
• LogD (pH = 7.4): 0.93693715
• Log P: 4.1189303
• Molar Refractivity: 99.1965 cm^3
• Polarizability: 38.596874 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