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

• ChemBase ID: 182555
• Molecular Formular: C23H26N2O6S
• Molecular Mass: 458.52734
• Monoisotopic Mass: 458.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C23H26N2O6S/c1-6-7-14-8-15-18(29-11-16(20(15)27)21-25-13(2)12-32-21)9-17(14)30-19(26)10-24-22(28)31-23(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,28)
• InChIKey: UPSQPFIFILXLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238465
• PubChem CID: 1753766

CALCULATED PROPERTIES

• Acid pKa: 12.830691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0830626
• LogD (pH = 7.4): 4.083062
• Log P: 4.0830636
• Molar Refractivity: 118.6256 cm^3
• Polarizability: 45.879772 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds