9H-fluoren-9-ylmethyl (2S)-2-(1H-1,2,3-benzotriazole-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase编号: 136674
• 分子式: C26H22N4O3
• 平均质量: 438.47788
• 单一同位素质量: 438.16919058
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCC[C@H]1C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)n1nnc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N4O3/c31-25(30-23-13-6-5-12-22(23)27-28-30)24-14-7-15-29(24)26(32)33-16-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-6,8-13,21,24H,7,14-16H2/t24-/m0/s1
• InChIKey: ZTDUGEKWIJHWKX-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl (2S)-2-(1H-1,2,3-benzotriazole-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl (2S)-2-(1,2,3-benzotriazole-1-carbonyl)pyrrolidine-1-carboxylate
• 别名: (S)-(9H-Fluoren-9-yl)methyl 2-(1H-benzo[d][1,2,3]triazole-1-carbonyl)pyrrolidine-1-carboxylate; (S)-N-Fmoc-2-(benzotriazolylcarbonyl)pyrrolidine; Fmoc-Pro-Bt

登记号

• CAS号: 1155875-68-5
• MDL号: MFCD11850301
• PubChem SID: 162230944
• PubChem CID: 26794757

理论计算性质

• Acid pKa: 12.497593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1624193
• LogD (pH = 7.4): 4.162416
• Log P: 4.16242
• 摩尔折射率: 122.9509 cm^3
• 极化性: 49.56489 Å^3
• 极化表面积: 77.32 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: 163-168 °C

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C26H22N4O3

详细说明

Sigma Aldrich - 737763

包装
50 mg in glass bottle
Application
Benzotriazole amino acids, or aminoacylbenzotriazolides, are versatile reagents for synthesizing peptides as well as their mimetics and conjugates. Benzotriazole amino acids have been used for the preparation of diverse derivatives including:
• Polypeptidal benzotriazolides1
• Peptidomimetics, such as aminoxypeptides2, depsipeptides3 and heterocyclic peptidomimetics4
• Tagged peptides and peptidomimetics, particularly those with fluorescent labels5,6
• N, O, S, and C linked peptide conjugates6