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

• ChemBase ID: 195839
• Molecular Formular: C30H28N2O7
• Molecular Mass: 528.55252
• Monoisotopic Mass: 528.18965125
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c4c1cccc4)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H28N2O7/c1-30(2,3)39-29(35)32-25(13-17-16-31-24-8-6-5-7-20(17)24)28(34)37-19-10-12-22-21-11-9-18(36-4)14-23(21)27(33)38-26(22)15-19/h5-12,14-16,25,31H,13H2,1-4H3,(H,32,35)/t25-/m0/s1
• InChIKey: JKALMKXFKPCRKC-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251749
• PubChem CID: 1799501

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.98546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2667375
• LogD (pH = 7.4): 5.2667365
• Log P: 5.2667375
• Molar Refractivity: 142.9668 cm^3
• Polarizability: 57.790936 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 9

PROPERTIES

Product Information

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