6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate

• ChemBase ID: 182082
• Molecular Formular: C36H42N2O9S
• Molecular Mass: 678.79168
• Monoisotopic Mass: 678.26110193
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C36H42N2O9S/c1-9-10-11-23-17-25-30(43-19-26(31(25)39)28-20-48-21(2)37-28)18-29(23)45-32(40)27(38-33(41)46-35(3,4)5)16-22-12-14-24(15-13-22)44-34(42)47-36(6,7)8/h12-15,17-20,27H,9-11,16H2,1-8H3,(H,38,41)/t27-/m1/s1
• InChIKey: CRTNHVNAKCZZBH-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanoate

Database IDs

• PubChem SID: 164237992
• PubChem CID: 16395351

CALCULATED PROPERTIES

• Acid pKa: 12.683476
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 8.033232
• LogD (pH = 7.4): 8.033233
• Log P: 8.033235
• Molar Refractivity: 178.9011 cm^3
• Polarizability: 69.78168 Å^3
• Polar Surface Area: 139.35 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds