4-amino-4-{[1-({1-[({[1-({1-[(5-amino-1-{[({1-[(1-{[1-({[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pentyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid

• ChemBase编号: 133839
• 分子式: C59H102N16O21S
• 平均质量: 1403.60078
• 单一同位素质量: 1402.71261536
• SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCSC)CC(C)C)C(CC)C)C(CC)C)C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CCC(=O)O)N)CC(=O)O)CO)CC(=O)N
• InChI: InChI=1S/C59H102N16O21S/c1-11-30(7)47(57(93)65-25-42(79)67-36(21-28(3)4)52(88)70-35(59(95)96)18-20-97-10)75-58(94)48(31(8)12-2)74-49(85)32(9)66-41(78)24-63-51(87)34(15-13-14-19-60)69-53(89)37(22-40(62)77)72-55(91)39(27-76)68-43(80)26-64-56(92)46(29(5)6)73-54(90)38(23-45(83)84)71-50(86)33(61)16-17-44(81)82/h28-39,46-48,76H,11-27,60-61H2,1-10H3,(H2,62,77)(H,63,87)(H,64,92)(H,65,93)(H,66,78)(H,67,79)(H,68,80)(H,69,89)(H,70,88)(H,71,86)(H,72,91)(H,73,90)(H,74,85)(H,75,94)(H,81,82)(H,83,84)(H,95,96)
• InChIKey: KUDAPIFTNDCCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-4-{[1-({1-[({[1-({1-[(5-amino-1-{[({1-[(1-{[1-({[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pentyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-amino-4-{[1-({1-[({[1-({1-[(5-amino-1-{[({1-[(1-{[1-({[(1-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pentyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid
• 别名: Amyloid β-Protein Fragment 22-35

登记号

• CAS号: 144189-71-9
• MDL号: MFCD00236784
• PubChem SID: 24890940; 162228116
• PubChem CID: 3605362

理论计算性质

• Acid pKa: 3.1356025
• 质子受体: 23
• 质子供体: 20
• LogD (pH = 5.5): -13.273976
• LogD (pH = 7.4): -15.055028
• Log P: -12.2497635
• 摩尔折射率: 342.3722 cm^3
• 极化性: 135.27895 Å^3
• 极化表面积: 605.56 Å^2
• 可自由旋转的化学键: 49
• 里宾斯基五规则: false

分子性质

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

药理学性质

• 相关基因信息: human ... APP(351)

产品相关信息

• 纯度: ≥95% (HPLC)

详细说明

Sigma Aldrich - A5080

Amino Acid Sequence
Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met
Biochem/physiol Actions
Has cytotoxic effect on cultured neurons from rat hippocampus in serum free medium. Also forms aggregates and fibrils similar to those of β-amyloid protein in senile plaque cores.