methyl 3-{[(tert-butoxy)carbonyl]amino}-2-methyl(3-13C)propanoate

• ChemBase ID: 136062
• Molecular Formular: C10H19NO4
• Molecular Mass: 219.24822374
• Monoisotopic Mass: 219.13179782
• SMILES: CC([13CH2][15NH]C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C([13CH2][15NH]C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H19NO4/c1-7(8(12)14-5)6-11-9(13)15-10(2,3)4/h7H,6H2,1-5H3,(H,11,13)/i6+1,11+1
• InChIKey: JZHNQALXNGWKCG-PWJLNAAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}-2-methyl(3-^1^3C)propanoate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]-2-methyl(3-^1^3C)propanoate
• Synonyms: Methyl 3-(Boc)-amino-15N-2,2-dimethylpropionate-3-13C; 3-(Boc)-氨基-15N-2,2-二甲基丙酸甲酯-3-13C

Database IDs

• PubChem SID: 162230333
• PubChem CID: 71309574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2705148
• LogD (pH = 7.4): 1.2705148
• Log P: 1.2705148
• Molar Refractivity: 54.9194 cm^3
• Polarizability: 21.880163 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.087675

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 233.26 by atom % calculation
• Linear Formula: Boc-H15N13CH2C(CH3)2CO2CH3

DETAILS

Sigma Aldrich - 607509

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.