(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase编号: 39519
• 分子式: C9H17NO4
• 平均质量: 203.23558
• 单一同位素质量: 203.11575803
• SMILES: N([C@@H](C)C(=O)O)(C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H](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)/t6-/m0/s1
• InChIKey: VLHQXRIIQSTJCQ-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid
• 别名: Boc-N-甲基-L-丙氨酸; Boc-N-甲基-L-丙氨酸; N-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-L-alanine; (S)-2-[(tert-Butoxycarbonyl)(methyl)amino]propanoic Acid; N-Methyl-N-(tert-butyloxycarbonyl)alanine; N-tert-Butoxycarbonyl-N-methylalanine; Boc-N-methyl-L-alanine; Boc-N-Me-Ala-OH; Boc-Nalpha-methyl-L-alanine; Boc-N-Me-Ala-OH; N-tert-Butoxycarbonyl-N-methyl-L-alanine; N-Boc-N-methyl-L-alanine; Boc-N-methyl-L-alanine; Boc-N-Me-Ala-OH

登记号

• CAS号: 16948-16-6
• MDL号: MFCD00037242
• Beilstein号: 2366513
• PubChem SID: 161002826; 24849537
• PubChem CID: 7009590

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

分子性质

理化性质

• 熔点: 88-92°C; 88-92°C
• 比旋光度: [α]20/D -30±1°, c = 1% in ethanol; -31 (c=1 in ethanol)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (TLC); 95+%; 98%
• Empirical Formula (Hill Notation): C9H17NO4

详细说明

Sigma Aldrich - 15549

包装
1 g in poly tube
5 g in poly bottle

Toronto Research Chemicals - B656955

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)