benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate

• ChemBase编号: 105894
• 分子式: C26H33N5O7
• 平均质量: 527.56952
• 单一同位素质量: 527.23799842
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)C
• InChI: InChI=1S/C26H33N5O7/c1-16(2)14-22(25(34)29-20-10-12-21(13-11-20)31(36)37)30-24(33)17(3)27-23(32)18(4)28-26(35)38-15-19-8-6-5-7-9-19/h5-13,16-18,22H,14-15H2,1-4H3,(H,27,32)(H,28,35)(H,29,34)(H,30,33)
• InChIKey: QFSQXEZZCBIDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate
• IUPAC传统名: benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate
• 别名: N-CBZ-Ala-Ala-Leu-pNA; SUBTILISIN A SUBSTRATE II

登记号

• CAS号: 61043-33-2
• PubChem SID: 162093865
• PubChem CID: 44134952

理论计算性质

• Acid pKa: 11.658869
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.1392574
• LogD (pH = 7.4): 3.1392365
• Log P: 3.139258
• 摩尔折射率: 140.0477 cm^3
• 极化性: 53.169277 Å^3
• 极化表面积: 171.45 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: >95%

详细说明

MP Biomedicals - 02195019

Purity: >95%
Lyophilized
Substrate for subtilisin A

参考文献

• Wtepanov, V.M., et al., Biochem. Biophys. Res. Commun. , 77 : 298, (1977).