3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 197340
• Molecular Formular: C33H27NO6
• Molecular Mass: 533.57058
• Monoisotopic Mass: 533.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO6/c1-22-27-18-17-26(20-29(27)40-31(35)28(22)19-23-11-5-2-6-12-23)39-32(36)30(25-15-9-4-10-16-25)34-33(37)38-21-24-13-7-3-8-14-24/h2-18,20,30H,19,21H2,1H3,(H,34,37)
• InChIKey: QMHGGBBMGWDHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164253250
• PubChem CID: 3616168

CALCULATED PROPERTIES

• Acid pKa: 12.717427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8388486
• LogD (pH = 7.4): 6.8388467
• Log P: 6.8388486
• Molar Refractivity: 149.4137 cm^3
• Polarizability: 58.163425 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds