2-[({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 33619
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1onc(n1)CSCC(=O)O)C
• InChI: InChI=1S/C11H17N3O4S/c1-7(2)3-4-12-10(17)11-13-8(14-18-11)5-19-6-9(15)16/h7H,3-6H2,1-2H3,(H,12,17)(H,15,16)
• InChIKey: XSWPLOFBPMFKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(5-{[(3-Methylbutyl)amino]carbonyl}-1,2,4-oxadiazol-3-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD12026886
• PubChem SID: 160996926
• PubChem CID: 25219313

CALCULATED PROPERTIES

• Acid pKa: 3.4078789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0633825
• LogD (pH = 7.4): -2.4271283
• Log P: 1.018681
• Molar Refractivity: 71.8854 cm^3
• Polarizability: 26.774824 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false