8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 197848
• Molecular Formular: C32H27NO7
• Molecular Mass: 537.55928
• Monoisotopic Mass: 537.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H27NO7/c1-20-28(16-15-25-24-14-13-23(37-2)18-26(24)30(34)40-29(20)25)39-31(35)27(17-21-9-5-3-6-10-21)33-32(36)38-19-22-11-7-4-8-12-22/h3-16,18,27H,17,19H2,1-2H3,(H,33,36)/t27-/m0/s1
• InChIKey: HVKCJEDTUPVSAT-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164253758
• PubChem CID: 1752038

CALCULATED PROPERTIES

• Acid pKa: 12.940171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.35191
• LogD (pH = 7.4): 6.351909
• Log P: 6.35191
• Molar Refractivity: 147.7285 cm^3
• Polarizability: 58.423203 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds