benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate

• ChemBase编号: 155683
• 分子式: C29H39N3O5
• 平均质量: 509.63706
• 单一同位素质量: 509.28897136
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H39N3O5/c1-20(2)15-25(27(34)30-24(18-33)17-22-11-7-5-8-12-22)31-28(35)26(16-21(3)4)32-29(36)37-19-23-13-9-6-10-14-23/h5-14,18,20-21,24-26H,15-17,19H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t24-,25-,26-/m0/s1
• InChIKey: LIOIGKLWXFXXEG-GSDHBNRESA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-3-methyl-1-{[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl}butyl]carbamate
• 别名: Cbz-Leu-Leu-Phe-CHO; Z-LLF-CHO; Z-Leu-Leu-Phe-CHO

登记号

• MDL号: MFCD01862616
• PubChem SID: 162249821
• PubChem CID: 10255743

理论计算性质

• Acid pKa: 12.380965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.516792
• LogD (pH = 7.4): 4.516788
• Log P: 4.516792
• 摩尔折射率: 141.8129 cm^3
• 极化性: 55.619354 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble
• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C29H39N3O5

详细说明

Sigma Aldrich - C0358

Amino Acid Sequence
Z-Leu-Leu-Phe-al
Biochem/physiol Actions
Cell permeable proteasome inhibitor acting on the chymotrypsin-like activity of the multicatalytic proteinase complex.
General description
Manufactured for Sigma by Boston Biochem., Inc.