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

• ChemBase ID: 33623
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: c1(nc(no1)CSCCC(=O)O)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1onc(n1)CSCCC(=O)O)C
• InChI: InChI=1S/C12H19N3O4S/c1-8(2)3-5-13-11(18)12-14-9(15-19-12)7-20-6-4-10(16)17/h8H,3-7H2,1-2H3,(H,13,18)(H,16,17)
• InChIKey: DEQGXLJOFUQUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026890
• PubChem SID: 160996930
• PubChem CID: 25219317

CALCULATED PROPERTIES

• Acid pKa: 3.6283953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43027318
• LogD (pH = 7.4): -1.9320956
• Log P: 1.4389203
• Molar Refractivity: 76.4864 cm^3
• Polarizability: 28.590818 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false