3-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 11056
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(nc(sc1C)NC(=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C9H12N2O3S/c1-5-6(2)15-9(10-5)11-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: JXKCUPZVQVCDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(dimethyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(4,5-Dimethylthiazol-2-yl)succinamic acid; 4-((4,5-dimethylthiazol-2-yl)amino)-4-oxobutanoic acid

Database IDs

• CAS Number: 304459-57-2
• MDL Number: MFCD00971902
• PubChem SID: 160974363
• PubChem CID: 782759

CALCULATED PROPERTIES

• Acid pKa: 4.3420024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02945516
• LogD (pH = 7.4): -1.7762192
• Log P: 1.1560926
• Molar Refractivity: 56.1438 cm^3
• Polarizability: 20.87116 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false