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

• ChemBase ID: 222578
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)CC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-11(2)8-15(18(22)23)20-16(21)9-13-10-25-17(19-13)12-4-6-14(24-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: ZZKWMCYMXOQYRP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278488
• PubChem CID: 39378259

CALCULATED PROPERTIES

• Acid pKa: 4.1877284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8999126
• LogD (pH = 7.4): 0.19172342
• Log P: 3.2403274
• Molar Refractivity: 104.7378 cm^3
• Polarizability: 37.374615 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds