2-{[(tert-butoxy)carbonyl]amino}(1-13C)acetic acid

• ChemBase ID: 134891
• Molecular Formular: C7H13NO4
• Molecular Mass: 177.16848374
• Monoisotopic Mass: 177.08484763
• SMILES: CC(C)(C)OC(=O)[15NH]C[13C](=O)O
• Canonical SMILES: O=C(OC(C)(C)C)[15NH]C[13C](=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)/i5+1,8+1
• InChIKey: VRPJIFMKZZEXLR-LXCUQPLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}(1-^1^3C)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](^1^3C)acetic acid
• Synonyms: N-(tert-Butoxycarbonyl)glycine-1-13C,15N; Glycine-1-13C,15N, N-t-Boc derivative; Boc-Gly-OH-1-13C,15N; N-(叔丁氧羰基)甘氨酸-1-13C,15N; 甘氨酸-1-13C,15N, N-t-Boc 衍生物; Boc-甘氨酸-1-13C,15N

Database IDs

• MDL Number: MFCD01075394
• PubChem SID: 162229167
• PubChem CID: 71308966

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+2

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 177.15 by atom % calculation
• Linear Formula: Boc-15NHCH213CO2H

DETAILS

Sigma Aldrich - 587729

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.