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

• ChemBase ID: 183896
• Molecular Formular: C24H28N2O6S
• Molecular Mass: 472.55392
• Monoisotopic Mass: 472.16680763
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(CC)C)cc2
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1csc(n1)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H28N2O6S/c1-7-13(2)20(26-23(29)32-24(4,5)6)22(28)31-15-8-9-16-19(10-15)30-11-17(21(16)27)18-12-33-14(3)25-18/h8-13,20H,7H2,1-6H3,(H,26,29)/t13?,20-/m1/s1
• InChIKey: NYELHGDDALZUPO-LCNBYPMKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239806
• PubChem CID: 16395831

CALCULATED PROPERTIES

• Acid pKa: 12.785862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5813303
• LogD (pH = 7.4): 4.5813313
• Log P: 4.5813327
• Molar Refractivity: 122.4729 cm^3
• Polarizability: 47.784 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