2-({bis[(tert-butoxy)carbonyl]amino}oxy)acetic acid

• ChemBase ID: 38455
• Molecular Formular: C12H21NO7
• Molecular Mass: 291.29764
• Monoisotopic Mass: 291.13180202
• SMILES: N(OCC(=O)O)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(C(=O)OC(C)(C)C)OCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO7/c1-11(2,3)19-9(16)13(18-7-8(14)15)10(17)20-12(4,5)6/h7H2,1-6H3,(H,14,15)
• InChIKey: PXAKWBDTOCTFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({bis[(tert-butoxy)carbonyl]amino}oxy)acetic acid
• IUPAC Traditional name: {[bis(tert-butoxycarbonyl)amino]oxy}acetic acid
• Synonyms: Bis-Boc-Aoa

Database IDs

• CAS Number: 293302-31-5
• MDL Number: MFCD06410966
• PubChem SID: 161001762
• PubChem CID: 2755975

CALCULATED PROPERTIES

• Acid pKa: 3.7846115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44052407
• LogD (pH = 7.4): -1.1117982
• Log P: 2.157584
• Molar Refractivity: 67.2217 cm^3
• Polarizability: 26.936865 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false