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

• ChemBase ID: 14364
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: c1(NC(=O)CCC(CCC)C(=O)O)nncs1
• Canonical SMILES: CCCC(C(=O)O)CCC(=O)Nc1nncs1
• InChI: InChI=1S/C10H15N3O3S/c1-2-3-7(9(15)16)4-5-8(14)12-10-13-11-6-17-10/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: YPUOBLQIQXRNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-propyl-4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 2-[2-([1,3,4]Thiadiazol-2-ylcarbamoyl)-ethyl]-pentanoic acid

Database IDs

• MDL Number: MFCD02855828
• PubChem SID: 160977671
• PubChem CID: 3142085

CALCULATED PROPERTIES

• Acid pKa: 3.8961875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23760124
• LogD (pH = 7.4): -1.8442335
• Log P: 1.3718073
• Molar Refractivity: 64.9963 cm^3
• Polarizability: 23.863409 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false