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

• ChemBase ID: 196415
• Molecular Formular: C32H30N2O6
• Molecular Mass: 538.5904
• Monoisotopic Mass: 538.21038669
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N2O6/c1-19-27(15-14-23-24(17-28(35)39-29(19)23)20-10-6-5-7-11-20)38-30(36)26(34-31(37)40-32(2,3)4)16-21-18-33-25-13-9-8-12-22(21)25/h5-15,17-18,26,33H,16H2,1-4H3,(H,34,37)/t26-/m0/s1
• InChIKey: WIRWAEQGILDWEB-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252325
• PubChem CID: 1800816

CALCULATED PROPERTIES

• Acid pKa: 13.043033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2290606
• LogD (pH = 7.4): 6.2290597
• Log P: 6.2290606
• Molar Refractivity: 159.707 cm^3
• Polarizability: 59.218994 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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