2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 64717
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: s1c(cnc1NC(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1ncc(s1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12-8-11-5-6(17-8)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
• InChIKey: HURLAKSDAZFWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: {2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-5-yl}acetic acid
• Synonyms: 2-(2-(tert-Butoxycarbonylamino)-thiazol-5-yl)acetic acid; 2-(2-((tert-Butoxycarbonyl)amino)thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 723278-39-5
• MDL Number: MFCD10699255
• PubChem SID: 162030456
• PubChem CID: 20623928

CALCULATED PROPERTIES

• Acid pKa: 3.4089968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.096745335
• LogD (pH = 7.4): -1.4071927
• Log P: 1.9974375
• Molar Refractivity: 62.1236 cm^3
• Polarizability: 23.59766 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%; 95+%