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

• ChemBase ID: 223960
• Molecular Formular: C18H22N2O5S2
• Molecular Mass: 410.50768
• Monoisotopic Mass: 410.09701381
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1sc(nc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O5S2/c1-10-15(16(21)20-12(18(22)23)7-8-26-4)27-17(19-10)11-5-6-13(24-2)14(9-11)25-3/h5-6,9,12H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t12-/m0/s1
• InChIKey: RYSTZYXIJMQRBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279870
• PubChem CID: 49652619

CALCULATED PROPERTIES

• Acid pKa: 3.9378664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80761725
• LogD (pH = 7.4): -0.81635576
• Log P: 2.3777683
• Molar Refractivity: 115.3123 cm^3
• Polarizability: 40.882664 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds