3-{1-[(benzyloxy)carbonyl]-5-methyl-1H-indol-3-yl}-2-[(2-phenoxyphenyl)formamido]propanoic acid

• ChemBase编号: 153146
• 分子式: C33H28N2O6
• 平均质量: 548.58522
• 单一同位素质量: 548.19473663
• SMILES: Cc1ccc2c(c1)c(cn2C(=O)OCc1ccccc1)CC(C(=O)O)NC(=O)c1ccccc1Oc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(CC(C(=O)O)NC(=O)c1ccccc1Oc1ccccc1)cn2C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H28N2O6/c1-22-16-17-29-27(18-22)24(20-35(29)33(39)40-21-23-10-4-2-5-11-23)19-28(32(37)38)34-31(36)26-14-8-9-15-30(26)41-25-12-6-3-7-13-25/h2-18,20,28H,19,21H2,1H3,(H,34,36)(H,37,38)
• InChIKey: FHNQOOZTZWBWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(benzyloxy)carbonyl]-5-methyl-1H-indol-3-yl}-2-[(2-phenoxyphenyl)formamido]propanoic acid
• IUPAC传统名: 3-{1-[(benzyloxy)carbonyl]-5-methylindol-3-yl}-2-[(2-phenoxyphenyl)formamido]propanoic acid
• 别名: 5-Methyl-N-(2-phenoxybenzoyl)-1-[(phenylmethoxy)carbonyl]-D/L-tryptophan; R5C3

登记号

• CAS号: 753504-14-2
• MDL号: MFCD08705330
• PubChem SID: 24724593; 162247286
• PubChem CID: 16079003

理论计算性质

• Acid pKa: 3.4001276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.439225
• LogD (pH = 7.4): 3.1237957
• Log P: 6.52668
• 摩尔折射率: 153.1056 cm^3
• 极化性: 60.10214 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble18 mg/mL
• 外观: solid

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C33H28N2O6

详细说明

Sigma Aldrich - R7529

Biochem/physiol Actions
R5C3 is an MDM2 inhibitor, 2-phenoxybenzoyl-tryptophan derivative. Reported as a novel probe for high throughput fluorescence polarization binding assay. Useful in drug screening for small molecule inhibitors of MDM2-binding to p53.