8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 197558
• Molecular Formular: C34H28N2O7
• Molecular Mass: 576.59532
• Monoisotopic Mass: 576.18965125
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H28N2O7/c1-20-30(15-14-26-25-13-12-23(40-2)17-27(25)32(37)43-31(20)26)42-33(38)29(16-22-18-35-28-11-7-6-10-24(22)28)36-34(39)41-19-21-8-4-3-5-9-21/h3-15,17-18,29,35H,16,19H2,1-2H3,(H,36,39)/t29-/m0/s1
• InChIKey: MUNRFSXPEHXXPM-LJAQVGFWSA-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-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253468
• PubChem CID: 1751307

CALCULATED PROPERTIES

• Acid pKa: 13.01878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.450672
• LogD (pH = 7.4): 6.450671
• Log P: 6.450672
• Molar Refractivity: 158.815 cm^3
• Polarizability: 63.628403 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