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

• ChemBase ID: 183988
• Molecular Formular: C28H36N2O6S
• Molecular Mass: 528.66024
• Monoisotopic Mass: 528.22940788
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C28H36N2O6S/c1-8-9-10-18-12-19-24(34-14-20(25(19)31)22-15-37-17(4)29-22)13-23(18)35-26(32)21(11-16(2)3)30-27(33)36-28(5,6)7/h12-16,21H,8-11H2,1-7H3,(H,30,33)/t21-/m1/s1
• InChIKey: MRCXIAFPYVVHSC-OAQYLSRUSA-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}-4-methylpentanoate
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164239898
• PubChem CID: 16395855

CALCULATED PROPERTIES

• Acid pKa: 13.033569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.350504
• LogD (pH = 7.4): 6.3505054
• Log P: 6.3505063
• Molar Refractivity: 141.3941 cm^3
• Polarizability: 55.043743 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds