3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 197306
• Molecular Formular: C34H34N2O6
• Molecular Mass: 566.64356
• Monoisotopic Mass: 566.24168682
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H34N2O6/c1-20-24-15-16-29(21(2)30(24)41-31(37)26(20)17-22-11-7-6-8-12-22)40-32(38)28(36-33(39)42-34(3,4)5)18-23-19-35-27-14-10-9-13-25(23)27/h6-16,19,28,35H,17-18H2,1-5H3,(H,36,39)/t28-/m0/s1
• InChIKey: AUOWHRTVYOLYDW-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253216
• PubChem CID: 1750855

CALCULATED PROPERTIES

• Acid pKa: 13.111725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.06918
• LogD (pH = 7.4): 7.069179
• Log P: 7.06918
• Molar Refractivity: 159.4894 cm^3
• Polarizability: 62.912403 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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