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

• ChemBase ID: 184250
• Molecular Formular: C25H30N2O6S
• Molecular Mass: 486.5805
• Monoisotopic Mass: 486.18245769
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)C(NC(=O)OC(C)(C)C)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C25H30N2O6S/c1-7-8-9-16-10-17-21(31-12-18(22(17)28)19-13-34-15(3)27-19)11-20(16)32-23(29)14(2)26-24(30)33-25(4,5)6/h10-14H,7-9H2,1-6H3,(H,26,30)
• InChIKey: OVZBVOPROKRPOS-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}propanoate
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164240160
• PubChem CID: 3439783

CALCULATED PROPERTIES

• Acid pKa: 12.90158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0963936
• LogD (pH = 7.4): 5.096395
• Log P: 5.0963964
• Molar Refractivity: 127.7205 cm^3
• Polarizability: 49.541897 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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