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

• ChemBase ID: 197684
• Molecular Formular: C33H26N2O6
• Molecular Mass: 546.56934
• Monoisotopic Mass: 546.17908656
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C33H26N2O6/c1-20-29(16-15-25-24-12-5-6-13-26(24)31(36)41-30(20)25)40-32(37)28(17-22-18-34-27-14-8-7-11-23(22)27)35-33(38)39-19-21-9-3-2-4-10-21/h2-16,18,28,34H,17,19H2,1H3,(H,35,38)/t28-/m0/s1
• InChIKey: NZFZTQSDHIJFNM-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253594
• PubChem CID: 1751686

CALCULATED PROPERTIES

• Acid pKa: 13.064403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.6083436
• LogD (pH = 7.4): 6.6083426
• Log P: 6.6083436
• Molar Refractivity: 152.3518 cm^3
• Polarizability: 61.12334 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