(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamido]-N-(4-nitrophenyl)hexanamide dihydrochloride

• ChemBase编号: 132985
• 分子式: C23H40Cl2N6O5
• 平均质量: 551.5069
• 单一同位素质量: 550.24372377
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N.Cl.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CC(C)C.Cl.Cl
• InChI: InChI=1S/C23H38N6O5.2ClH/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34;;/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32);2*1H/t18-,19-,20+;;/m0../s1
• InChIKey: VESQMNNSPPEOSZ-ZLARAOTRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamido]-N-(4-nitrophenyl)hexanamide dihydrochloride
• IUPAC传统名: (2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamido]-N-(4-nitrophenyl)hexanamide dihydrochloride
• 别名: D-Val-Leu-Lys-pNA dihydrochloride; D-Valyl-L-leucyl-L-lysine 4-nitroanilide dihydrochloride; D-Val-Leu-Lys 4-nitroanilide dihydrochloride

登记号

• CAS号: 62354-43-2
• MDL号: MFCD00077899
• PubChem SID: 162227262; 24900701
• PubChem CID: 10370340

理论计算性质

• Acid pKa: 11.961081
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.83613
• LogD (pH = 7.4): -1.7441742
• Log P: 1.7322415
• 摩尔折射率: 130.6755 cm^3
• 极化性: 50.203796 Å^3
• 极化表面积: 185.16 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

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: 63-20/21/22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H361
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; 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: ≥98.0% (HPLC)
• 适用性: suitable as substrate for plasmin test
• Empirical Formula (Hill Notation): C23H38N6O5 · 2HCl

详细说明

Sigma Aldrich - 94680

Other Notes
Substrate for plasmin1; Preparation and purification of microplasmin2