2-{[(tert-butoxy)carbonyl]amino}(2-13C)acetic acid

• ChemBase ID: 138904
• Molecular Formular: C7H13NO4
• Molecular Mass: 176.17507484
• Monoisotopic Mass: 176.08781274
• SMILES: CC(C)(C)OC(=O)N[13CH2]C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[13CH2]C(=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)/i4+1
• InChIKey: VRPJIFMKZZEXLR-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}(2-^1^3C)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](^1^3C)acetic acid
• Synonyms: N-(tert-Butoxycarbonyl)glycine-2-13C; Glycine-2-13C, N-t-Boc derivative; Boc-Gly-OH-2-13C

Database IDs

• CAS Number: 145143-02-8
• MDL Number: MFCD00083981
• PubChem SID: 24872132; 162233155
• PubChem CID: 16213303

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: 99 atom % 13C
• Mol. Weight: mol wt 176.18 by atom % calculation
• Linear Formula: Boc-NH13CH2CO2H

DETAILS

Sigma Aldrich - 485780

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.