(2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 223942
• Molecular Formular: C22H22N2O5S
• Molecular Mass: 426.48548
• Monoisotopic Mass: 426.12494281
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C22H22N2O5S/c1-13-19(20(25)24-16(22(26)27)11-14-7-5-4-6-8-14)30-21(23-13)15-9-10-17(28-2)18(12-15)29-3/h4-10,12,16H,11H2,1-3H3,(H,24,25)(H,26,27)/t16-/m0/s1
• InChIKey: CQXQEPVLEBEFFL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279852
• PubChem CID: 45339825

CALCULATED PROPERTIES

• Acid pKa: 3.9951613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.867768
• LogD (pH = 7.4): 0.22038338
• Log P: 3.382666
• Molar Refractivity: 122.8426 cm^3
• Polarizability: 43.68835 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds