3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 121167
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: c1(nc(cs1)c1cnccc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)c1cccnc1)CCC(=O)O
• InChI: InChI=1S/C12H11N3O3S/c16-10(3-4-11(17)18)15-12-14-9(7-19-12)8-2-1-5-13-6-8/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)
• InChIKey: NCDBQLIHGWRNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: 4-oxo-4-((4-(pyridin-3-yl)thiazol-2-yl)amino)butanoic acid

Database IDs

• PubChem SID: 162215520
• PubChem CID: 60176279

CALCULATED PROPERTIES

• Acid pKa: 3.8350263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23462394
• LogD (pH = 7.4): -1.9028194
• Log P: 0.602071
• Molar Refractivity: 69.1033 cm^3
• Polarizability: 27.292212 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true