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

• ChemBase ID: 215689
• Molecular Formular: C30H40N2O6S
• Molecular Mass: 556.7134
• Monoisotopic Mass: 556.26070801
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCCCCC)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CCCCCNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C30H40N2O6S/c1-6-7-8-10-13-21-16-22-25(36-18-23(27(22)34)28-32-20(2)19-39-28)17-24(21)37-26(33)14-11-9-12-15-31-29(35)38-30(3,4)5/h16-19H,6-15H2,1-5H3,(H,31,35)
• InChIKey: YFIUHIMEAHLGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271599
• PubChem CID: 16406254

CALCULATED PROPERTIES

• Acid pKa: 15.109673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.83158
• LogD (pH = 7.4): 6.8315806
• Log P: 6.8315806
• Molar Refractivity: 151.085 cm^3
• Polarizability: 58.71673 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds