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

• ChemBase ID: 87292
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: o1c(nc(c1)C(=O)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1occ(n1)C(=O)O
• InChI: InChI=1S/C10H14N2O5/c1-10(2,3)17-9(15)11-4-7-12-6(5-16-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: AKUIDVVQFDMLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 182120-90-7
• PubChem SID: 162074403
• PubChem CID: 11356912

CALCULATED PROPERTIES

• Acid pKa: 3.9244998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9324879
• LogD (pH = 7.4): -2.5511606
• Log P: 0.6496027
• Molar Refractivity: 56.325 cm^3
• Polarizability: 21.810871 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant