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

• ChemBase ID: 181318
• Molecular Formular: C27H34N2O6S2
• Molecular Mass: 546.69866
• Monoisotopic Mass: 546.18582882
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCSC)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)C(NC(=O)OC(C)(C)C)CCSC)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C27H34N2O6S2/c1-7-8-9-17-12-18-23(33-14-19(24(18)30)21-15-37-16(2)28-21)13-22(17)34-25(31)20(10-11-36-6)29-26(32)35-27(3,4)5/h12-15,20H,7-11H2,1-6H3,(H,29,32)
• InChIKey: QAFPPLNUYVQYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237228
• PubChem CID: 3466485

CALCULATED PROPERTIES

• Acid pKa: 12.972119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.747822
• LogD (pH = 7.4): 5.7478237
• Log P: 5.7478247
• Molar Refractivity: 144.8092 cm^3
• Polarizability: 56.274055 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Derivatives & analogs of Natural Compounds