4-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido)-4-methylpentanamido]-4-[(naphthalen-2-yl)carbamoyl]butanoic acid

• ChemBase编号: 133673
• 分子式: C35H44N4O7
• 平均质量: 632.74646
• 单一同位素质量: 632.32099977
• SMILES: CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)Nc1ccc2ccccc2c1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)CCC(=O)O)NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C
• InChI: InChI=1S/C35H44N4O7/c1-22(2)18-29(38-34(44)30(19-23(3)4)39-35(45)46-21-24-10-6-5-7-11-24)33(43)37-28(16-17-31(40)41)32(42)36-27-15-14-25-12-8-9-13-26(25)20-27/h5-15,20,22-23,28-30H,16-19,21H2,1-4H3,(H,36,42)(H,37,43)(H,38,44)(H,39,45)(H,40,41)
• InChIKey: MIYHULQEZFNUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido)-4-methylpentanamido]-4-[(naphthalen-2-yl)carbamoyl]butanoic acid
• IUPAC传统名: 4-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido)-4-methylpentanamido]-4-[(naphthalen-2-yl)carbamoyl]butanoic acid
• 别名: Cbz-LLE β-naphthylamine; Z-Leu-Leu-Glu β-naphthylamide

登记号

• CAS号: 75873-85-7
• MDL号: MFCD00058505
• PubChem SID: 162227950; 24892275
• PubChem CID: 4091799

理论计算性质

• Acid pKa: 4.0646744
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 3.6422133
• LogD (pH = 7.4): 1.968895
• Log P: 5.0897098
• 摩尔折射率: 173.6372 cm^3
• 极化性: 68.44052 Å^3
• 极化表面积: 162.93 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 22-36
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%

详细说明

Sigma Aldrich - C0788

Amino Acid Sequence
Z-Leu-Leu-Glu-βNA
Substrates
Substrate for the glutamylpeptidyl-peptide hydrolase activity of the 20S proteasome (multicatalytic proteinase complex).