3-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 113412
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: c1(sc(nc1C)NC(=O)CCC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CCC(=O)O
• InChI: InChI=1S/C11H14N2O5S/c1-3-18-10(17)9-6(2)12-11(19-9)13-7(14)4-5-8(15)16/h3-5H2,1-2H3,(H,15,16)(H,12,13,14)
• InChIKey: COZLHANEMIXTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: 4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01349604
• PubChem SID: 162098388
• PubChem CID: 4179321

CALCULATED PROPERTIES

• Acid pKa: 3.536547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95356077
• LogD (pH = 7.4): -2.3614373
• Log P: 1.0029563
• Molar Refractivity: 67.6455 cm^3
• Polarizability: 25.497356 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.591

Product Information

• Purity: 95+%