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

• ChemBase ID: 222208
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)CC(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C19H24N2O5S/c1-11(2)7-14(19(23)24)21-17(22)9-13-10-27-18(20-13)12-5-6-15(25-3)16(8-12)26-4/h5-6,8,10-11,14H,7,9H2,1-4H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: NFXMYEZYUNFDEX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278118
• PubChem CID: 39377795

CALCULATED PROPERTIES

• Acid pKa: 4.164068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.720295
• LogD (pH = 7.4): 0.018689929
• Log P: 3.0826561
• Molar Refractivity: 111.201 cm^3
• Polarizability: 39.91769 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