2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoate

• ChemBase编号: 152196
• 分子式: C18H20I2N2O7
• 平均质量: 630.16954
• 单一同位素质量: 629.93599699
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C([C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)OC(C)(C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C18H20I2N2O7/c1-18(2,3)28-17(27)21-12(8-9-6-10(19)15(25)11(20)7-9)16(26)29-22-13(23)4-5-14(22)24/h6-7,12,25H,4-5,8H2,1-3H3,(H,21,27)/t12-/m0/s1
• InChIKey: OOTFAHIVGAQXOL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate
• 别名: Boc-3,5-二碘-L-酪氨酸羟基琥珀酰亚胺酯; Boc-3,5-diiodo-L-tyrosine hydroxysuccinimide ester; Boc-Tyr(3,5-I2)-OSu

登记号

• CAS号: 163679-35-4
• MDL号: MFCD00057897
• PubChem SID: 24849075; 162246341
• PubChem CID: 16211302

理论计算性质

• Acid pKa: 7.255352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4861171
• LogD (pH = 7.4): 3.1188254
• Log P: 3.4936213
• 摩尔折射率: 119.249 cm^3
• 极化性: 47.172424 Å^3
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 144-148 °C
• 比旋光度: [α]20/D +17±1°, c = 1% in chloroform

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: ≥97.0% (calc. based on dry substance, C/N)
• Empirical Formula (Hill Notation): C18H20I2N2O7

详细说明

Sigma Aldrich - 15093

包装
1 g in glass bottle