(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]butanedioic acid

• ChemBase编号: 153617
• 分子式: C33H43N5O8
• 平均质量: 637.72322
• 单一同位素质量: 637.31116336
• SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccccc1)Cc1ccccc1)N)C
• InChI: InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1
• InChIKey: RALAXQOLLAQGTI-IRGGMKSGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]butanedioic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]butanedioic acid
• 别名: [Pro18, Asp21]-Amyloid β Protein Fragment 17-21 trifluoroacetate salt

登记号

• CAS号: 182912-74-9
• MDL号: MFCD01862668
• PubChem SID: 162247756
• PubChem CID: 10146049

理论计算性质

• Acid pKa: 3.3199766
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -1.4375296
• LogD (pH = 7.4): -3.264789
• Log P: -0.8933652
• 摩尔折射率: 166.323 cm^3
• 极化性: 65.33854 Å^3
• 极化表面积: 208.23 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... APP(351)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C33H43N5O8

详细说明

Sigma Aldrich - A3097

Amino Acid Sequence
Leu-Pro-Phe-Phe-Asp
Biochem/physiol Actions
Inhibits amyloid formation in vitro, prevents amyloid neurotoxicity in cell culture, reduces in vivo cerebral amyloid deposition and completely blocks amyloid fibrial formation in rat brain.