8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 197880
• Molecular Formular: C33H27NO6
• Molecular Mass: 533.57058
• Monoisotopic Mass: 533.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO6/c1-22-29(18-17-26-27(20-30(35)40-31(22)26)25-15-9-4-10-16-25)39-32(36)28(19-23-11-5-2-6-12-23)34-33(37)38-21-24-13-7-3-8-14-24/h2-18,20,28H,19,21H2,1H3,(H,34,37)/t28-/m0/s1
• InChIKey: SMMAIBHHRUKKKR-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164253790
• PubChem CID: 1801833

CALCULATED PROPERTIES

• Acid pKa: 12.93277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8008122
• LogD (pH = 7.4): 6.800811
• Log P: 6.8008122
• Molar Refractivity: 159.4275 cm^3
• Polarizability: 58.084297 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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