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

• ChemBase ID: 145245
• Molecular Formular: C7H13NO4
• Molecular Mass: 176.1758289
• Monoisotopic Mass: 176.08149279
• SMILES: CC(C)(C)OC(=O)[15NH]CC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)[15NH]CC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i8+1
• InChIKey: VRPJIFMKZZEXLR-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: Glycine-15N, N-t-Boc derivative; Boc-Gly-OH-15N; N-(tert-Butoxycarbonyl)glycine-15N

Database IDs

• CAS Number: 106665-75-2
• MDL Number: MFCD00084217
• PubChem SID: 162239453; 24872197
• PubChem CID: 11579212

CALCULATED PROPERTIES

• Acid pKa: 3.9416509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2209544
• LogD (pH = 7.4): -2.8469536
• Log P: 0.34462184
• Molar Refractivity: 40.8764 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 176.17 by atom % calculation
• Linear Formula: Boc-15NHCH2CO2H

DETAILS

Sigma Aldrich - 486701

Packaging
1 g in glass bottle
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