2-[2-(5-oxopyrrolidine-2-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117267
• Molecular Formular: C10H11N3O4S
• Molecular Mass: 269.27704
• Monoisotopic Mass: 269.04702685
• SMILES: c1(NC(=O)C2NC(=O)CC2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C10H11N3O4S/c14-7-2-1-6(12-7)9(17)13-10-11-5(4-18-10)3-8(15)16/h4,6H,1-3H2,(H,12,14)(H,15,16)(H,11,13,17)
• InChIKey: FPKWJFFHDROLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-oxopyrrolidine-2-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(5-oxopyrrolidine-2-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(5-Oxoprolyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09864143
• PubChem SID: 162102419
• PubChem CID: 44116805

CALCULATED PROPERTIES

• Acid pKa: 3.7862568
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8042732
• LogD (pH = 7.4): -3.357988
• Log P: -0.0887264
• Molar Refractivity: 61.9824 cm^3
• Polarizability: 23.47208 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.844

Product Information

• Purity: 95+%