2-{[(tert-butoxy)carbonyl](2H3)methylamino}(2H4)propanoic acid

• ChemBase编号: 162603
• 分子式: C9H17NO4
• 平均质量: 203.23558
• 单一同位素质量: 203.11575803
• SMILES: N(C(C(=O)O)C)(C(=O)OC(C)(C)C)C
• Canonical SMILES: CC(N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)
• InChIKey: VLHQXRIIQSTJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl](^2H₃)methylamino}(^2H₄)propanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)(^2H₃)methylamino](^2H₄)propanoic acid
• 别名: N-[(1,1-Dimethylethoxy)carbonyl]-N-(methyl-d3)-L-alanine-d4; (S)-2-[(tert-Butoxycarbonyl)(methyl-d3)amino]propanoic Acid-d4; N-(Methyl-d3)-N-(tert-butyloxycarbonyl)alanine-d4; N-tert-Butoxycarbonyl-N-methylalanine-d7; Boc-N-(methyl-d3)-L-alanine-d4

登记号

• PubChem SID: 162256738
• PubChem CID: 71314165

理论计算性质

• Acid pKa: 4.06867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3066129
• LogD (pH = 7.4): -1.9813066
• Log P: 1.1370622
• 摩尔折射率: 50.267 cm^3
• 极化性: 19.816086 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B656957

A labelled amino acid derivative. Used in peptide synthesis.

参考文献

• Flohr, S., et al.: Chem. Eur. J., 5, 669 (1999)
• Kadereit, D., et al.: ChemBioChem., 1, 144 (1999)
• Volkert, M., et al.: Biol. Chem., 382, 1133 (1999)