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

• ChemBase ID: 222088
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)C(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H22N2O5S/c1-10(2)16(18(22)23)20-15(21)8-12-9-26-17(19-12)11-5-6-13(24-3)14(7-11)25-4/h5-7,9-10,16H,8H2,1-4H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: JSPDSJKDVBNJCJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277998
• PubChem CID: 39377639

CALCULATED PROPERTIES

• Acid pKa: 4.0855923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2764559
• LogD (pH = 7.4): -0.39942434
• Log P: 2.716041
• Molar Refractivity: 106.523 cm^3
• Polarizability: 38.08562 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