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

• ChemBase ID: 223169
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C19H24N2O5S/c1-10(2)8-13(19(23)24)21-17(22)16-11(3)20-18(27-16)12-6-7-14(25-4)15(9-12)26-5/h6-7,9-10,13H,8H2,1-5H3,(H,21,22)(H,23,24)/t13-/m0/s1
• InChIKey: GRKLFFXYTMGEEM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279079
• PubChem CID: 25621316

CALCULATED PROPERTIES

• Acid pKa: 4.015652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4851859
• LogD (pH = 7.4): -0.17004602
• Log P: 2.98045
• Molar Refractivity: 111.8972 cm^3
• Polarizability: 39.64863 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