6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate

• ChemBase ID: 153475
• Molecular Formular: C34H27BrN2O5
• Molecular Mass: 623.49258
• Monoisotopic Mass: 622.11033397
• SMILES: COc1ccccc1NC(=O)c1cc2cc(ccc2cc1OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)Br
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C34H27BrN2O5/c1-41-30-15-9-8-14-28(30)36-33(39)27-20-25-19-26(35)17-16-24(25)21-31(27)42-34(40)29(18-22-10-4-2-5-11-22)37-32(38)23-12-6-3-7-13-23/h2-17,19-21,29H,18H2,1H3,(H,36,39)(H,37,38)
• InChIKey: FRWHDIRVDHYTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate
• IUPAC Traditional name: 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl 3-phenyl-2-(phenylformamido)propanoate
• Synonyms: N-Benzoyl-DL-phenylalanine β-naphthol AS-BI ester

Database IDs

• CAS Number: 100900-12-7
• MDL Number: MFCD00056610
• PubChem SID: 162247614; 24891780
• PubChem CID: 3431295

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 10.620547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.246928
• LogD (pH = 7.4): 7.246683
• Log P: 7.2469316
• Molar Refractivity: 165.847 cm^3
• Polarizability: 63.912888 Å^3
• Polar Surface Area: 93.73 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C34H27BrN2O5