2-(2-{[(2-methylpropoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 117248
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)Nc1scc(n1)CC(=O)O)C
• InChI: InChI=1S/C10H14N2O4S/c1-6(2)4-16-10(15)12-9-11-7(5-17-9)3-8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,11,12,15)
• InChIKey: GLKJXYIOPFZUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2-methylpropoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(2-methylpropoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid
• Synonyms: {2-[(Isobutoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09864125
• PubChem SID: 162102084
• PubChem CID: 28377736

CALCULATED PROPERTIES

• Acid pKa: 3.5134728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4538833
• LogD (pH = 7.4): -0.9328136
• Log P: 2.441192
• Molar Refractivity: 61.9061 cm^3
• Polarizability: 23.596237 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.455

Product Information

• Purity: 95+%