N-(naphthalen-2-yl)-3-phenyl-2-(phenylformamido)propanamide

• ChemBase ID: 111956
• Molecular Formular: C26H22N2O2
• Molecular Mass: 394.46508
• Monoisotopic Mass: 394.16812795
• SMILES: O=C(Nc1cc2ccccc2cc1)C(Cc1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(C(NC(=O)c1ccccc1)Cc1ccccc1)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)
• InChIKey: UYXGHMPRWWMUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-2-yl)-3-phenyl-2-(phenylformamido)propanamide
• IUPAC Traditional name: N-(naphthalen-2-yl)-3-phenyl-2-(phenylformamido)propanamide
• Synonyms: N-BENZOYL-DL-PHENYLALANINE-β-NAPHTHYL AMIDE HCl

Database IDs

• PubChem SID: 162106600
• PubChem CID: 588625

CALCULATED PROPERTIES

• Acid pKa: 13.143546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1744146
• LogD (pH = 7.4): 5.174414
• Log P: 5.1744146
• Molar Refractivity: 119.9581 cm^3
• Polarizability: 46.642075 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221945

MP Biomedicals Rare Chemical collection