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

• ChemBase ID: 14183
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(scc(n1)C)NC(=O)CCCC(=O)O
• Canonical SMILES: Cc1csc(n1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-6-5-15-9(10-6)11-7(12)3-2-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: FVPCIQWWRVJOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 5-[(4-Methyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD01173063
• PubChem SID: 160977490
• PubChem CID: 786018

CALCULATED PROPERTIES

• Acid pKa: 4.0281987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52774376
• LogD (pH = 7.4): -2.1881106
• Log P: 0.95480055
• Molar Refractivity: 55.6885 cm^3
• Polarizability: 20.944935 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