8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 197382
• Molecular Formular: C33H26N2O7
• Molecular Mass: 562.56874
• Monoisotopic Mass: 562.17400118
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c4c1cccc4)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H26N2O7/c1-39-22-11-13-25-26-14-12-23(17-30(26)42-31(36)27(25)16-22)41-32(37)29(15-21-18-34-28-10-6-5-9-24(21)28)35-33(38)40-19-20-7-3-2-4-8-20/h2-14,16-18,29,34H,15,19H2,1H3,(H,35,38)/t29-/m0/s1
• InChIKey: ZLNJVIKFWHLMLD-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253292
• PubChem CID: 1750999

CALCULATED PROPERTIES

• Acid pKa: 12.957745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.9372506
• LogD (pH = 7.4): 5.9372497
• Log P: 5.9372506
• Molar Refractivity: 153.7738 cm^3
• Polarizability: 61.861088 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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