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

• ChemBase编号: 136065
• 分子式: C11H21NO4
• 平均质量: 232.28139484
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• 极化性: 23.708559 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: 15.051492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8265291
• LogD (pH = 7.4): 1.8265291
• Log P: 1.8265291
• 摩尔折射率: 59.4204 cm^3

分子性质

理化性质

• 质量偏移: M+1

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 232.29 by atom % calculation
• 线性分子式: Boc-HNCH2C(CH3)213CO2CH3

详细说明

Sigma Aldrich - 604062

包装
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