tert-butyl N-[1-({1-[(5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate

• ChemBase编号: 134075
• 分子式: C23H44N6O5
• 平均质量: 484.63266
• 单一同位素质量: 484.33731854
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C=O)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=CC(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)
• InChIKey: DBKWAMISRGINGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[1-({1-[(5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[1-({1-[(5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate
• 别名: Nα-t-Boc-Leu-Leu-Arg-al; α-Boc-Deacetylleupeptin

登记号

• CAS号: 81344-47-0
• MDL号: MFCD00133579
• PubChem SID: 162228352; 24892002
• PubChem CID: 3281375

理论计算性质

• Acid pKa: 12.489687
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -1.1357092
• LogD (pH = 7.4): -1.1327587
• Log P: 0.8969659
• 摩尔折射率: 139.8127 cm^3
• 极化性: 50.55575 Å^3
• 极化表面积: 175.5 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (TLC)

详细说明

Sigma Aldrich - B7530

Biochem/physiol Actions
Inhibits fertilization by preventing penetration of the zona pellucida by sperm cells.1