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

• ChemBase ID: 240039
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: c1(sc(nn1)CCC)NC(=O)CCC(=O)O
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C9H13N3O3S/c1-2-3-7-11-12-9(16-7)10-6(13)4-5-8(14)15/h2-5H2,1H3,(H,14,15)(H,10,12,13)
• InChIKey: DGTVPQPIVDDUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01683358
• PubChem SID: 164295949
• PubChem CID: 960599

CALCULATED PROPERTIES

• Acid pKa: 3.5615308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1694845
• LogD (pH = 7.4): -2.5932684
• Log P: 0.76328427
• Molar Refractivity: 60.2874 cm^3
• Polarizability: 21.973804 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%