methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 183327
• Molecular Formular: C28H28N2O7S
• Molecular Mass: 536.59612
• Monoisotopic Mass: 536.16172225
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)OC)Cc1ccc(cc1)O)C)c(c2)CC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C)C
• InChI: InChI=1S/C28H28N2O7S/c1-5-18-11-20-24(36-13-21(25(20)32)27-29-15(2)14-38-27)12-23(18)37-16(3)26(33)30-22(28(34)35-4)10-17-6-8-19(31)9-7-17/h6-9,11-14,16,22,31H,5,10H2,1-4H3,(H,30,33)/t16?,22-/m1/s1
• InChIKey: MLNDWKPXNPZPRI-VXNXSFHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanamido)-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164239237
• PubChem CID: 16395674

CALCULATED PROPERTIES

• Acid pKa: 9.499153
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.314435
• LogD (pH = 7.4): 4.31106
• Log P: 4.3144784
• Molar Refractivity: 140.3676 cm^3
• Polarizability: 54.225338 Å^3
• Polar Surface Area: 124.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds