2-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 14704
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(NC(=O)CCC(C(=O)O)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCC(C(=O)O)C
• InChI: InChI=1S/C9H12N2O3S/c1-6(8(13)14)2-3-7(12)11-9-10-4-5-15-9/h4-6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: OONRYWBUICKQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-methyl-4-[(1,3-thiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 2-Methyl-4-(thiazol-2-ylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD04113992
• PubChem SID: 160978011
• PubChem CID: 3154328

CALCULATED PROPERTIES

• Acid pKa: 4.0430074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10198651
• LogD (pH = 7.4): -1.7677376
• Log P: 1.3664167
• Molar Refractivity: 55.6715 cm^3
• Polarizability: 21.022533 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false