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

• ChemBase ID: 14703
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(NC(=O)CCC(C(=O)O)C)nncs1
• Canonical SMILES: CC(C(=O)O)CCC(=O)Nc1nncs1
• InChI: InChI=1S/C8H11N3O3S/c1-5(7(13)14)2-3-6(12)10-8-11-9-4-15-8/h4-5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: WFQWOEQIDCFCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04113991
• PubChem SID: 160978010
• PubChem CID: 3154327

CALCULATED PROPERTIES

• Acid pKa: 3.6331892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3807318
• LogD (pH = 7.4): -2.8489895
• Log P: 0.48266995
• Molar Refractivity: 55.7943 cm^3
• Polarizability: 20.238161 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false