3-({[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 33621
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: c1(nc(no1)CSCCC(=O)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CSCCC(=O)O
• InChI: InChI=1S/C8H11N3O4S/c1-9-7(14)8-10-5(11-15-8)4-16-3-2-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13)
• InChIKey: OKIPJSCSLNKIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-[({5-[(Methylamino)carbonyl]-1,2,4-oxadiazol-3-yl}methyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD12026888
• PubChem SID: 160996928
• PubChem CID: 25219315

CALCULATED PROPERTIES

• Acid pKa: 3.6284492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0013843
• LogD (pH = 7.4): -3.5032444
• Log P: -0.13224286
• Molar Refractivity: 58.0642 cm^3
• Polarizability: 21.336195 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false