(2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-4-methylpentanamido]-3-phenylpropanamido]-6-[(2,4-dinitrophenyl)amino]hexanoic acid; trifluoroacetic acid

• ChemBase编号: 154000
• 分子式: C36H42F3N7O11
• 平均质量: 805.7541896
• 单一同位素质量: 805.28943986
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O)NC(=O)c1ccccc1N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ccccc1)NC(=O)c1ccccc1N)C
• InChI: InChI=1S/C34H41N7O9.C2HF3O2/c1-21(2)18-28(38-31(42)24-12-6-7-13-25(24)35)32(43)39-29(19-22-10-4-3-5-11-22)33(44)37-27(34(45)46)14-8-9-17-36-26-16-15-23(40(47)48)20-30(26)41(49)50;3-2(4,5)1(6)7/h3-7,10-13,15-16,20-21,27-29,36H,8-9,14,17-19,35H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)(H,45,46);(H,6,7)/t27-,28-,29-;/m0./s1
• InChIKey: BAXBDLHYKKDHEJ-BJRQXHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-4-methylpentanamido]-3-phenylpropanamido]-6-[(2,4-dinitrophenyl)amino]hexanoic acid; trifluoroacetic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-4-methylpentanamido]-3-phenylpropanamido]-6-[(2,4-dinitrophenyl)amino]hexanoic acid; trifluoroacetic acid
• 别名: O-Aminobenzoic acid-Leu-Phe-Lys(DNP)-OH 三氟乙酸盐; Abz-LFK(Dnp)-OH 三氟乙酸盐; O-Aminobenzoic acid-Leu-Phe-Lys(DNP)-OH trifluoroacetate salt; Abz-LFK(Dnp)-OH trifluoroacetate salt

登记号

• MDL号: MFCD11045275
• PubChem SID: 162248139
• PubChem CID: 71311772

理论计算性质

• Acid pKa: 3.4920683
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): 3.138195
• LogD (pH = 7.4): 1.8205199
• Log P: 4.881304
• 摩尔折射率: 186.494 cm^3
• 极化性: 69.04604 Å^3
• 极化表面积: 254.29 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >2 mg/mL
• 外观: white powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C34H41N7O9 · xC2HF3O2 · yH2O

详细说明

Sigma Aldrich - A5855

Amino Acid Sequence
Abz-Leu-Phe-Lys-DNP
Biochem/physiol Actions
Abz-LFK(Dnp)-OH is an Angiotensin Converting Enzyme (ACE) fluorescent peptide substrate specific for the C domain for real time fluorescent assay (ACE, Peptidyl Dipeptidase, Kininase II, E.C. 3.4.15.1).
Application
Abz-LFK(Dnp)-OH trifluoroacetate (TFA) salt is an Angiotensin Converting Enzyme (ACE) fluorescent peptide substrate that binds specifically to the C domain of ACE. Abz-LFK(Dnp)-OH TFA has been used to study the development of new antibacterial calixarene derivatives, as well as the efficacy and toxicity of the antimicrobial peptide M33 as a possible antimicrobial agent in lung infections and sepsis.