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

• ChemBase ID: 223220
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C18H22N2O5S/c1-9(2)14(18(22)23)20-16(21)15-10(3)19-17(26-15)11-6-7-12(24-4)13(8-11)25-5/h6-9,14H,1-5H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: DIMLWSAXSMBOHD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279130
• PubChem CID: 49652066

CALCULATED PROPERTIES

• Acid pKa: 3.9364262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0422344
• LogD (pH = 7.4): -0.58109725
• Log P: 2.613835
• Molar Refractivity: 107.2192 cm^3
• Polarizability: 37.81762 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds