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

• ChemBase编号: 50810
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: NSVNKQLSGGKNKB-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC传统名: (2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• 别名: N-苄氧基羰基-L-叔-亮氨酸; 3-Methyl-N-[(phenylmethoxy)carbonyl]-L-valine; N-Carbobenzoxy-(S)-tert-leucine; 2S-Benzyloxycarbonylamino-3,3-dimethylbutyric Acid; Z-L-tert-Leucine; Benzyloxycarbonyl-L-tert-leucine; N-(Benzyloxycarbonyl)-L-tert-butylglycine; N-Benzyloxycarbonyl-L-tert-leucine; N-Benzyloxycarbonyl-tert-leucine; Cbz-L-tert-Leucine; Z-tert-Leu-OH; N-Benzyloxycarbonyl-L-tert-leucine; (2S)-2-{[(Benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid

登记号

• CAS号: 62965-10-0; 59269-54-4
• MDL号: MFCD00137411
• PubChem SID: 162055573
• PubChem CID: 9899995

理论计算性质

• Acid pKa: 3.9570458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.298633
• LogD (pH = 7.4): -0.33379126
• Log P: 2.8493955
• 摩尔折射率: 69.571 cm^3
• 极化性: 27.495182 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: Chloroform; Methanol
• 外观: Pale Yellow Thick Oil
• 熔点: Oil
• 比旋光度: -4 (c=1 in methanol)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false; 否

产品相关信息

• 纯度: >90%; 95+%; 99%

详细说明

Toronto Research Chemicals - C227750

Leucine derivative used in the preparation of various pharmaceutical agents such as TRPV4 antagonists, HIV-1 protease inhibitors and serine protease inhibitors.

参考文献

• Perni, R.B. et al.: Bioorg. Med. Chem. Lett., 17, 3406 (2007)
• Ekegren, J.K. et al.: J. Med. Chem., 48, 8098 (2007)