3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 239726
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(sc(nn1)CC)NC(=O)CCC(=O)O
• Canonical SMILES: CCc1nnc(s1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C8H11N3O3S/c1-2-6-10-11-8(15-6)9-5(12)3-4-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
• InChIKey: MLENLHLMPOXBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD00206995
• PubChem SID: 164295636
• PubChem CID: 582092

CALCULATED PROPERTIES

• Acid pKa: 3.5640342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6116527
• LogD (pH = 7.4): -3.0370147
• Log P: 0.3187156
• Molar Refractivity: 55.6864 cm^3
• Polarizability: 20.164087 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%