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

• ChemBase ID: 197947
• Molecular Formular: C34H29NO7
• Molecular Mass: 563.59656
• Monoisotopic Mass: 563.19440227
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H29NO7/c1-22-30(18-17-27-28(20-31(36)42-32(22)27)25-13-15-26(39-2)16-14-25)41-33(37)29(19-23-9-5-3-6-10-23)35-34(38)40-21-24-11-7-4-8-12-24/h3-18,20,29H,19,21H2,1-2H3,(H,35,38)/t29-/m0/s1
• InChIKey: SITHWMWOXUMYDT-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253857
• PubChem CID: 1801988

CALCULATED PROPERTIES

• Acid pKa: 12.926681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.643141
• LogD (pH = 7.4): 6.64314
• Log P: 6.643141
• Molar Refractivity: 165.8907 cm^3
• Polarizability: 60.6022 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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