4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 13965
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(nnc(s1)C)NC(=O)CCCC(=O)O
• Canonical SMILES: Cc1nnc(s1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C8H11N3O3S/c1-5-10-11-8(15-5)9-6(12)3-2-4-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
• InChIKey: XNNFCSWDIJEHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 2-(4-Carboxybutyryl)amino-5-methyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD01116396
• PubChem SID: 160977272
• PubChem CID: 794484

CALCULATED PROPERTIES

• Acid pKa: 3.5828524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8495464
• LogD (pH = 7.4): -3.286698
• Log P: 0.06274842
• Molar Refractivity: 55.6605 cm^3
• Polarizability: 20.163927 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