methyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyl(1-13C)propanoate

• ChemBase ID: 136065
• Molecular Formular: C11H21NO4
• Molecular Mass: 232.28139484
• Monoisotopic Mass: 232.150413
• SMILES: CC(C)(C)OC(=O)NCC(C)(C)[13C](=O)OC
• Canonical SMILES: CO[13C](=O)C(CNC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-7-11(4,5)8(13)15-6/h7H2,1-6H3,(H,12,14)/i8+1
• InChIKey: FUDZEIOVTBDUSB-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08702833
• PubChem SID: 162230336
• PubChem CID: 71309577

CALCULATED PROPERTIES

• Polarizability: 23.708559 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.051492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8265291
• LogD (pH = 7.4): 1.8265291
• Log P: 1.8265291
• Molar Refractivity: 59.4204 cm^3

PROPERTIES

Physical Property

• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 232.29 by atom % calculation
• Linear Formula: Boc-HNCH2C(CH3)213CO2CH3

DETAILS

Sigma Aldrich - 604062

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.