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

• ChemBase ID: 224012
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C18H22N2O4S/c1-10(2)8-14(18(22)23)20-16(21)15-11(3)19-17(25-15)12-6-5-7-13(9-12)24-4/h5-7,9-10,14H,8H2,1-4H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: DFJQDDBMGZIXIS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279922
• PubChem CID: 49652663

CALCULATED PROPERTIES

• Acid pKa: 4.0886965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7129775
• LogD (pH = 7.4): 0.03172877
• Log P: 3.1381211
• Molar Refractivity: 105.434 cm^3
• Polarizability: 37.10728 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds