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

• ChemBase ID: 203618
• Molecular Formular: C27H26N2O6S
• Molecular Mass: 506.57014
• Monoisotopic Mass: 506.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C27H26N2O6S/c1-4-18-11-19-23(34-13-20(24(19)30)26-28-15(2)14-36-26)12-22(18)35-16(3)25(31)29-21(27(32)33)10-17-8-6-5-7-9-17/h5-9,11-14,16,21H,4,10H2,1-3H3,(H,29,31)(H,32,33)/t16?,21-/m1/s1
• InChIKey: LVNMVZOOCLXEOC-CAWMZFRYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259528
• PubChem CID: 16400828

CALCULATED PROPERTIES

• Acid pKa: 3.3990126
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3835654
• LogD (pH = 7.4): 1.0689656
• Log P: 4.47215
• Molar Refractivity: 133.6176 cm^3
• Polarizability: 51.50884 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds