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

• ChemBase ID: 121169
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: c1(sc(nc1C)NC(=O)CCC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CCC(=O)O
• InChI: InChI=1S/C10H12N2O5S/c1-5-8(9(16)17-2)18-10(11-5)12-6(13)3-4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: HFHFIPPEYFLESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215522
• PubChem CID: 716503

CALCULATED PROPERTIES

• Acid pKa: 3.5370367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3098972
• LogD (pH = 7.4): -2.71809
• Log P: 0.64614826
• Molar Refractivity: 62.8969 cm^3
• Polarizability: 23.689634 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true