(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-acetamido-N-methylhexanamide; trifluoroacetic acid

• ChemBase编号: 154376
• 分子式: C41H60F3N7O8
• 平均质量: 835.9524096
• 单一同位素质量: 835.44554658
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N)N(C)C(=O)[C@H](CCCCN)NC(=O)C.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCC[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccccc1)C)C(C)C)CC(C)C)C)NC(=O)C
• InChI: InChI=1S/C39H59N7O6.C2HF3O2/c1-25(2)22-32(45(6)38(51)30(42-27(5)47)20-14-15-21-40)37(50)44-34(26(3)4)39(52)46(7)33(24-29-18-12-9-13-19-29)36(49)43-31(35(41)48)23-28-16-10-8-11-17-28;3-2(4,5)1(6)7/h8-13,16-19,25-26,30-34H,14-15,20-24,40H2,1-7H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,50);(H,6,7)/t30-,31?,32-,33-,34-;/m0./s1
• InChIKey: FTNLRFFNHYISOF-KOLCXYLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-acetamido-N-methylhexanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-acetamido-N-methylhexanamide; trifluoroacetic acid
• 别名: Aβ16-20m; Ac-Lys-(Me)Leu-Val-(Me)Phe-Phe-NH2 trifluoroacetate salt

登记号

• CAS号: 461640-33-5
• PubChem SID: 162248515
• PubChem CID: 71311852

理论计算性质

• Acid pKa: 12.128784
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.9671438
• LogD (pH = 7.4): -0.5468377
• Log P: 2.0568264
• 摩尔折射率: 199.9657 cm^3
• 极化性: 78.438896 Å^3
• 极化表面积: 197.03 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >1 mg/mL
• 外观: white powder

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)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C39H59N7O6 · xC2HF3O2

详细说明

Sigma Aldrich - A9229

Amino Acid Sequence
Ac-Lys-Me-Leu-Val-Me-Phe-Phe-NH2
Biochem/physiol Actions
Amyloid β40 fibrillogenesis inhibitor