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

• ChemBase ID: 239728
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: c1(sc(nn1)CC(C)C)NC(=O)CCC(=O)O
• Canonical SMILES: CC(Cc1nnc(s1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C10H15N3O3S/c1-6(2)5-8-12-13-10(17-8)11-7(14)3-4-9(15)16/h6H,3-5H2,1-2H3,(H,15,16)(H,11,13,14)
• InChIKey: KAJRYTMYEDXNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364250
• PubChem SID: 164295638
• PubChem CID: 16637062

CALCULATED PROPERTIES

• Acid pKa: 3.5590298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.884864
• LogD (pH = 7.4): -2.307068
• Log P: 1.0503033
• Molar Refractivity: 64.836 cm^3
• Polarizability: 23.787918 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%