2-{[(tert-butoxy)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 800255
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: s1c(nc(c1C(=O)O)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O4S/c1-5-6(7(13)14)17-8(11-5)12-9(15)16-10(2,3)4/h1-4H3,(H,13,14)(H,11,12,15)
• InChIKey: FHNRXEYKJBDNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-tert-Butoxycarbonylamino-4-methyl-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 302963-94-6

CALCULATED PROPERTIES

• Acid pKa: 3.0518808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26699567
• LogD (pH = 7.4): -1.3195456
• Log P: 2.1486423
• Molar Refractivity: 62.6637 cm^3
• Polarizability: 23.518806 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%