naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate

• ChemBase ID: 102272
• Molecular Formular: C26H21NO3
• Molecular Mass: 395.44984
• Monoisotopic Mass: 395.15214354
• SMILES: O=C(Oc1ccc2ccccc2c1)C(Cc1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(C(NC(=O)c1ccccc1)Cc1ccccc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28)
• InChIKey: NPPKNSHRAVHLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate
• IUPAC Traditional name: naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate
• Synonyms: N-Benzoyl-DL-phenylalanine β-naphthyl ester; BPANE; N-BENZOYL-DL-PHENYLALANINE-β-NAPHTHYL ESTER

Database IDs

• CAS Number: 2134-24-9
• EC Number: 218-364-6
• MDL Number: MFCD00021607
• PubChem SID: 162088391; 24891646
• PubChem CID: 102757

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 5.5439653
• LogD (pH = 7.4): 5.5439653
• Log P: 5.5439653
• Molar Refractivity: 116.2275 cm^3
• Polarizability: 46.17164 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 15.021102
• H Acceptors: 2

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02100918

Crystalline