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

• ChemBase ID: 197866
• Molecular Formular: C33H32N2O6
• Molecular Mass: 552.61698
• Monoisotopic Mass: 552.22603675
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H32N2O6/c1-20-24-15-14-23(18-29(24)40-30(36)26(20)16-21-10-6-5-7-11-21)39-31(37)28(35-32(38)41-33(2,3)4)17-22-19-34-27-13-9-8-12-25(22)27/h5-15,18-19,28,34H,16-17H2,1-4H3,(H,35,38)/t28-/m0/s1
• InChIKey: HHNKIRCTSTUAAO-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253776
• PubChem CID: 1801784

CALCULATED PROPERTIES

• Acid pKa: 13.044791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.5557585
• LogD (pH = 7.4): 6.5557575
• Log P: 6.5557585
• Molar Refractivity: 154.4482 cm^3
• Polarizability: 61.14496 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