3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 185124
• Molecular Formular: C35H27ClN2O7
• Molecular Mass: 623.05108
• Monoisotopic Mass: 622.15067889
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Cl)C)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C35H27ClN2O7/c1-21-33(44-25-13-11-24(36)12-14-25)32(39)28-16-15-26(18-31(28)43-21)45-34(40)30(17-23-19-37-29-10-6-5-9-27(23)29)38-35(41)42-20-22-7-3-2-4-8-22/h2-16,18-19,30,37H,17,20H2,1H3,(H,38,41)/t30-/m1/s1
• InChIKey: BSSICDIGJYLVOQ-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3-(4-chlorophenoxy)-2-methyl-4-oxochromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164241034
• PubChem CID: 16396185

CALCULATED PROPERTIES

• Acid pKa: 12.911331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.202221
• LogD (pH = 7.4): 7.2022195
• Log P: 7.202221
• Molar Refractivity: 168.5108 cm^3
• Polarizability: 65.811966 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds