(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-6-acetamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide; trifluoroacetic acid

• ChemBase编号: 154698
• 分子式: C28H39F3N8O8
• 平均质量: 672.6532696
• 单一同位素质量: 672.28429491
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C)CNC(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C26H38N8O6.C2HF3O2/c1-15-12-23(37)40-21-13-17(8-9-18(15)21)33-25(39)20(7-3-4-10-30-16(2)35)34-22(36)14-32-24(38)19(27)6-5-11-31-26(28)29;3-2(4,5)1(6)7/h8-9,12-13,19-20H,3-7,10-11,14,27H2,1-2H3,(H,30,35)(H,32,38)(H,33,39)(H,34,36)(H4,28,29,31);(H,6,7)/t19-,20-;/m0./s1
• InChIKey: OOYFMABGIKUMHP-FKLPMGAJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-6-acetamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide; trifluoroacetic acid
• 别名: N2-Acetyl-L-arginylglycyl-N3-acetyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-lysinamide trifluoroacetate salt; Ac-Arg-Gly-Lys(Ac)-AMC; N-Acetyl-Arg-Gly-Lys(acetyl)-7-amido-4-methylcoumarin trifluoroacetate salt

登记号

• PubChem SID: 162248836
• PubChem CID: 71311944

理论计算性质

• Acid pKa: 12.330647
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -6.5109377
• LogD (pH = 7.4): -4.8292017
• Log P: -2.3329198
• 摩尔折射率: 158.8299 cm^3
• 极化性: 56.463394 Å^3
• 极化表面积: 230.62 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H40N8O7 · xC2HF3O2

详细说明

Sigma Aldrich - 05511

Application
Novel fluorogenic assay for histone deacetylase activity1.