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

• ChemBase ID: 224037
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C17H20N2O4S/c1-9(2)13(17(21)22)19-15(20)14-10(3)18-16(24-14)11-6-5-7-12(8-11)23-4/h5-9,13H,1-4H3,(H,19,20)(H,21,22)/t13-/m0/s1
• InChIKey: AWSLEOGKZBOYBB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279947
• PubChem CID: 49652684

CALCULATED PROPERTIES

• Acid pKa: 4.0124817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2732549
• LogD (pH = 7.4): -0.38079998
• Log P: 2.7715063
• Molar Refractivity: 100.756 cm^3
• Polarizability: 35.274185 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds