3-{[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 121168
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)CCC(=O)O
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C11H14N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: JJAIOCMKLLFZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: 4-((4-(2-ethoxy-2-oxoethyl)thiazol-2-yl)amino)-4-oxobutanoic acid

Database IDs

• PubChem SID: 162215521
• PubChem CID: 2814003

CALCULATED PROPERTIES

• Acid pKa: 3.8625581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5033712
• LogD (pH = 7.4): -2.094242
• Log P: 0.90516233
• Molar Refractivity: 66.9493 cm^3
• Polarizability: 25.574118 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true