methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide

• ChemBase编号: 103867
• 分子式: C13H27BrN2O3
• 平均质量: 339.26908
• 单一同位素质量: 338.12050473
• SMILES: Br.COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
• Canonical SMILES: COC(=O)C(NC(=O)C(CC(C)C)N)CC(C)C.Br
• InChI: InChI=1S/C13H26N2O3.BrH/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5;/h8-11H,6-7,14H2,1-5H3,(H,15,16);1H
• InChIKey: QIPBCIHWFATZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide
• IUPAC传统名: methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide
• 别名: LEU-LEU METHYL ESTER; Leu-Leu methyl ester hydrobromide

登记号

• CAS号: 16689-14-8
• MDL号: MFCD00216855
• PubChem SID: 162090990; 24896476
• PubChem CID: 16219590

理论计算性质

• Acid pKa: 12.722209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1400418
• LogD (pH = 7.4): 0.4728908
• Log P: 1.538884
• 摩尔折射率: 69.911 cm^3
• 极化性: 28.183666 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• 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: ≥97% (TLC)

详细说明

MP Biomedicals - 02153142

Hydrobromide
Has toxic effects on natural killer cells.

Sigma Aldrich - L7393

Biochem/physiol Actions
Peptide toxic to natural killer T cells.

参考文献

• Thiele, D.L. and Lipsky, P.E., Fed. Proc., 44: 590, (1985).