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

• ChemBase ID: 184617
• Molecular Formular: C27H34N2O6S
• Molecular Mass: 514.63366
• Monoisotopic Mass: 514.21375782
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C27H34N2O6S/c1-8-9-10-17-11-18-22(33-13-19(24(18)30)20-14-36-16(4)28-20)12-21(17)34-25(31)23(15(2)3)29-26(32)35-27(5,6)7/h11-15,23H,8-10H2,1-7H3,(H,29,32)/t23-/m1/s1
• InChIKey: NYNKJJXBAZQDGQ-HSZRJFAPSA-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-methylbutanoate
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164240527
• PubChem CID: 1787834

CALCULATED PROPERTIES

• Acid pKa: 12.96972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9838886
• LogD (pH = 7.4): 5.9838905
• Log P: 5.9838915
• Molar Refractivity: 136.7161 cm^3
• Polarizability: 53.209026 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds