2-cyclopropyl-2-[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]propanoic acid

• ChemBase ID: 284623
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: c1(C(=O)NC(C2CC2)(C(=O)O)C)c(nns1)C
• Canonical SMILES: OC(=O)C(C1CC1)(NC(=O)c1snnc1C)C
• InChI: InChI=1S/C10H13N3O3S/c1-5-7(17-13-12-5)8(14)11-10(2,9(15)16)6-3-4-6/h6H,3-4H2,1-2H3,(H,11,14)(H,15,16)
• InChIKey: QFJZMSYJIQORKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212061
• PubChem SID: 180670154
• PubChem CID: 43162998

CALCULATED PROPERTIES

• Acid pKa: 3.249808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4271455
• LogD (pH = 7.4): -2.6330428
• Log P: 0.8033921
• Molar Refractivity: 61.1919 cm^3
• Polarizability: 22.91927 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%