3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 195735
• Molecular Formular: C35H31NO6
• Molecular Mass: 561.62374
• Monoisotopic Mass: 561.21513772
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H31NO6/c1-23-18-30-32(24(2)28(33(37)41-30)20-25-12-6-3-7-13-25)31(19-23)42-34(38)29(21-26-14-8-4-9-15-26)36-35(39)40-22-27-16-10-5-11-17-27/h3-19,29H,20-22H2,1-2H3,(H,36,39)/t29-/m0/s1
• InChIKey: ROZGGPBLDIFTLI-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164251645
• PubChem CID: 1799253

CALCULATED PROPERTIES

• Acid pKa: 13.044826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.640931
• LogD (pH = 7.4): 7.6409307
• Log P: 7.640931
• Molar Refractivity: 159.2099 cm^3
• Polarizability: 61.776894 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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