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

• ChemBase ID: 38571
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: n1ccsc1C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1nccs1)C(=O)O
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12-6(8(13)14)7-11-4-5-17-7/h4-6H,1-3H3,(H,12,15)(H,13,14)
• InChIKey: XQXYOKWKBMIKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(1,3-thiazol-2-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](1,3-thiazol-2-yl)acetic acid
• Synonyms: Boc-DL-(2-thiazoyl)glycine

Database IDs

• MDL Number: MFCD09750507
• PubChem SID: 161001878
• PubChem CID: 46737276

CALCULATED PROPERTIES

• Acid pKa: 3.6347258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58551055
• LogD (pH = 7.4): -2.028182
• Log P: 1.1627274
• Molar Refractivity: 59.9199 cm^3
• Polarizability: 23.598248 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