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

• ChemBase ID: 185251
• Molecular Formular: C33H38N2O8S
• Molecular Mass: 622.72842
• Monoisotopic Mass: 622.23488719
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H38N2O8S/c1-9-20-15-22-25(16-24(20)36)41-28(26(27(22)37)29-34-18(2)17-44-29)23(35-30(38)42-32(3,4)5)14-19-10-12-21(13-11-19)40-31(39)43-33(6,7)8/h10-13,15-17,23,36H,9,14H2,1-8H3,(H,35,38)/t23-/m1/s1
• InChIKey: HYIFRACVEJBYNH-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241161
• PubChem CID: 16396230

CALCULATED PROPERTIES

• Acid pKa: 6.677505
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 7.0257454
• LogD (pH = 7.4): 6.2708097
• Log P: 7.0534925
• Molar Refractivity: 166.1331 cm^3
• Polarizability: 64.10832 Å^3
• Polar Surface Area: 133.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds