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

• ChemBase ID: 51278
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12-8-11-6(5-17-8)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
• InChIKey: LNUBPLFRRHJPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: {2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: N-BOC-2-amino-4-thiazolacetic acid

Database IDs

• CAS Number: 89336-46-9
• MDL Number: MFCD02682394
• PubChem SID: 162056041
• PubChem CID: 15480006

CALCULATED PROPERTIES

• Acid pKa: 3.4143798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16806155
• LogD (pH = 7.4): -1.1507858
• Log P: 2.2508483
• Molar Refractivity: 61.9675 cm^3
• Polarizability: 23.59624 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%