(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

• ChemBase编号: 38587
• 分子式: C11H21NO4
• 平均质量: 231.28874
• 单一同位素质量: 231.14705816
• SMILES: C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
• InChIKey: LRFZIPCTFBPFLX-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• 别名: (S)-N-Boc-2-氨基-3,3-二甲基丁酸; Boc-L-叔亮氨酸; N-Boc-L-叔-亮氨酸; (2S)-2-(tert-Butoxycarbonylamino)-3,3-dimethylbutanoic Acid; (S)-2-(((tert-Butoxy)carbonyl)amino)-3,3-dimethylbutanoic Acid; (S)-2-tert-Butoxycarbonylamino-3,3-dimethylbutyric Acid; N-Boc-L-tert-leucine; N-tert-Butoxycarbonyl-L-tert-butylglycine; N-tert-Butoxycarbonyl-L-tert-leucine; Boc-L-alpha-t-butylglycine; (S)-N-Boc-2-amino-3,3-dimethylbutyric acid; Boc-L-tert-leucine; Boc-Tle-OH; Boc-L-tert-Leucine; N-tert-Butoxycarbonyl-L-leucine; Boc-Tle-OH; N-Boc-L-tert-leucine; (2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

登记号

• CAS号: 62965-35-9
• MDL号: MFCD00065574
• Beilstein号: 1962763
• PubChem SID: 161001894; 24849450
• PubChem CID: 2734668

理论计算性质

• Acid pKa: 4.191117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85178614
• LogD (pH = 7.4): -0.86059886
• Log P: 2.1788821
• 摩尔折射率: 58.764 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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Viscous Oil
• 熔点: 118-121 °C; 118-121°C
• 比旋光度: [α]20/D -4.2±0.5°, c = 1% in glacial acetic acid
• 疏水性(logP): 2.719

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% (T); 95%; 98%
• Empirical Formula (Hill Notation): C11H21NO4

详细说明

Sigma Aldrich - 15451

包装
5, 25 g in poly bottle

Toronto Research Chemicals - B693480

Protected amino acid.