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

• ChemBase ID: 87293
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: s1c(nc(c1)C(=O)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: RKTDDQLCSYDRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-{[(tert-Butoxycarbonyl)amino]methyl}-1,3-thiazole-4-carboxylic acid; 2-(Aminomethyl)-1,3-thiazole-4-carboxylic acid, 2-BOC protected; 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 71904-80-8
• MDL Number: MFCD10703327
• PubChem SID: 162074404
• PubChem CID: 10199046

CALCULATED PROPERTIES

• Acid pKa: 3.1747756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9353573
• LogD (pH = 7.4): -2.0834334
• Log P: 1.3665041
• Molar Refractivity: 60.824 cm^3
• Polarizability: 23.59252 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%