2-{[(tert-butoxy)carbonyl]amino}-2-(oxan-4-yl)acetic acid

• ChemBase ID: 118533
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(NC(C(=O)O)C1CCOCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCOCC1)C(=O)O
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-9(10(14)15)8-4-6-17-7-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: MAJWUTNRLZHCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(oxan-4-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](oxan-4-yl)acetic acid
• Synonyms: [(tert-butoxycarbonyl)amino](tetrahydro-2H-pyran-4-yl)acetic acid; tert-Butoxycarbonylamino-(tetrahydro-pyran-4-yl)-acetic acid

Database IDs

• CAS Number: 182287-49-6
• MDL Number: MFCD04114473
• PubChem SID: 162102700
• PubChem CID: 22309198

CALCULATED PROPERTIES

• Acid pKa: 3.964348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56537443
• LogD (pH = 7.4): -2.200796
• Log P: 0.97836494
• Molar Refractivity: 63.9152 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.402

Product Information

• Purity: 95%; 97%