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

• ChemBase ID: 239727
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: s1c(nnc1C(C)C)NC(=O)CCC(=O)O
• Canonical SMILES: CC(c1nnc(s1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C9H13N3O3S/c1-5(2)8-11-12-9(16-8)10-6(13)3-4-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
• InChIKey: CEKLMAPAJFPHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01683399
• PubChem SID: 164295637
• PubChem CID: 960598

CALCULATED PROPERTIES

• Acid pKa: 3.5010383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1292613
• LogD (pH = 7.4): -2.5138288
• Log P: 0.86170185
• Molar Refractivity: 60.2609 cm^3
• Polarizability: 21.973928 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%