4-(2,2-diphenylacetamido)butanoic acid

• ChemBase ID: 13892
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: C(c1ccccc1)(c1ccccc1)C(=O)NCCCC(=O)O
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C18H19NO3/c20-16(21)12-7-13-19-18(22)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,17H,7,12-13H2,(H,19,22)(H,20,21)
• InChIKey: ZCAQCTMNYGNISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-diphenylacetamido)butanoic acid
• IUPAC Traditional name: 4-(2,2-diphenylacetamido)butanoic acid
• Synonyms: 4-Diphenylacetylamino-butyric acid

Database IDs

• MDL Number: MFCD00685279
• PubChem SID: 160977199
• PubChem CID: 1903637

CALCULATED PROPERTIES

• Acid pKa: 4.279106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.46405
• LogD (pH = 7.4): -0.26993114
• Log P: 2.708175
• Molar Refractivity: 84.293 cm^3
• Polarizability: 32.683235 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false