(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase编号: 131907
• 分子式: C11H21NO4
• 平均质量: 231.28874
• 单一同位素质量: 231.14705816
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: MDXGYYOJGPFFJL-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• 别名: Boc-L-亮氨酸; (S)-2-((tert-Butoxycarbonyl)amino)-4-methylpentanoic acid; N-[(1,1-Dimethylethoxy)carbonyl]-L-leucine; N-(tert-Butoxycarbonyl)-L-leucine; N-(α-tert-Butoxycarbonyl)leucine; N-Boc-L-Leucine; N-Carboxy-L-leucine N-tert-Butyl Ester; N-[(1,1-Dimethylethoxy)carbonyl]leucine; N-tert-Butoxycarbonylleucine; NSC 108690; tert-Butoxycarbonyl-L-leucine; Boc-Leu-OH; Boc-L-leucine; (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

登记号

• CAS号: 13139-15-6
• EC号: 236-073-2
• MDL号: MFCD00066067
• Beilstein号: 1711814
• PubChem SID: 162226184; 24849448
• PubChem CID: 83170

理论计算性质

• Acid pKa: 4.1984906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• 摩尔折射率: 59.0439 cm^3
• 极化性: 23.466265 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetic Acid; DMSO
• 外观: White Solid
• 熔点: 84-86°C; 85-90 °C; 87 - 89°C
• 比旋光度: [α]20/D -25±0.5°, c = 2% in acetic acid
• 疏水性(logP): 2.629

安全信息

• 保存条件: Refrigerator
• 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

• 纯度: ≥99.0% (HPLC); 95%; 98%
• 燃烧残渣: ≤0.05% (as SO4)
• 线性分子式: (CH3)2CHCH2CH(COOH)NHCOOC(CH3)3

详细说明

Sigma Aldrich - 15450

包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - B690575

Protected amino acid with antimicrobial activity.

参考文献

• Oancea, S. et al.: J. Med. Biochem. 3, 239 (1999)