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

• ChemBase ID: 184280
• Molecular Formular: C23H26N2O6S
• Molecular Mass: 458.52734
• Monoisotopic Mass: 458.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C23H26N2O6S/c1-7-14-8-15-18(29-10-16(19(15)26)20-24-12(2)11-32-20)9-17(14)30-21(27)13(3)25-22(28)31-23(4,5)6/h8-11,13H,7H2,1-6H3,(H,25,28)/t13-/m1/s1
• InChIKey: KIDZZKYMUDEESO-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240190
• PubChem CID: 1641744

CALCULATED PROPERTIES

• Acid pKa: 12.749329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.207258
• LogD (pH = 7.4): 4.2072573
• Log P: 4.207259
• Molar Refractivity: 118.5185 cm^3
• Polarizability: 45.879898 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds