2-{[(tert-butoxy)carbonyl]amino}(2H2)acetic acid

• ChemBase编号: 139669
• 分子式: C7H13NO4
• 平均质量: 175.18242
• 单一同位素质量: 175.0844579
• SMILES: C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
• InChIKey: VRPJIFMKZZEXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}(^2H₂)acetic acid
• IUPAC传统名: [(tert-butoxycarbonyl)amino](^2H₂)acetic acid
• 别名: N-(tert-Butoxycarbonyl)glycine-2,2-d2; Glycine-2,2-d2, N-t-Boc derivative; Boc-Gly-OH-2,2-d2

登记号

• MDL号: MFCD01074012
• PubChem SID: 24881187; 162233917
• PubChem CID: 16217383

理论计算性质

• Acid pKa: 3.9416509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2209544
• LogD (pH = 7.4): -2.8469536
• Log P: 0.34462184
• 摩尔折射率: 40.8764 cm^3
• 极化性: 16.180851 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86-89 °C(lit.)
• 质量偏移: M+2

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 177.17 by atom % calculation
• 线性分子式: Boc-NHCD2CO2H

详细说明

Sigma Aldrich - 587710

包装
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