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

• ChemBase编号: 136062
• 分子式: C10H19NO4
• 平均质量: 219.24822374
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 162230333
• PubChem CID: 71309574

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2705148
• LogD (pH = 7.4): 1.2705148
• Log P: 1.2705148
• 摩尔折射率: 54.9194 cm^3
• 极化性: 21.880163 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.087675

分子性质

理化性质

• 质量偏移: M+2

产品相关信息

• 同位素纯度: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 233.26 by atom % calculation
• 线性分子式: Boc-H15N13CH2C(CH3)2CO2CH3

详细说明

Sigma Aldrich - 607509

包装
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.