3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 10883
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: c1(nc(C2CC2)cs1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)C1CC1)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13)
• InChIKey: VPHZHJHSHBGPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(4-Cyclopropyl-thiazol-2-yl)succinamic acid

Database IDs

• MDL Number: MFCD01794600
• PubChem SID: 160974190
• PubChem CID: 779321

CALCULATED PROPERTIES

• Acid pKa: 3.9063148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3096759
• LogD (pH = 7.4): -1.9205081
• Log P: 1.2900281
• Molar Refractivity: 58.4867 cm^3
• Polarizability: 22.060186 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false