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

• ChemBase ID: 239723
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: s1c(nnc1C1CCCCC1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCCC1)CCC(=O)O
• InChI: InChI=1S/C12H17N3O3S/c16-9(6-7-10(17)18)13-12-15-14-11(19-12)8-4-2-1-3-5-8/h8H,1-7H2,(H,17,18)(H,13,15,16)
• InChIKey: ZQAOOAKZUGRPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364248
• PubChem SID: 164295633
• PubChem CID: 16637060

CALCULATED PROPERTIES

• Acid pKa: 3.49592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2641799
• LogD (pH = 7.4): -1.6453692
• Log P: 1.731682
• Molar Refractivity: 72.2617 cm^3
• Polarizability: 26.721584 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%