(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid

• ChemBase编号: 38989
• 分子式: C14H18INO4
• 平均质量: 391.20149
• 单一同位素质量: 391.02805606
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)I)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: JZLZDBGQWRBTHN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-iodophenyl)propanoic acid
• 别名: Boc-4-碘-L-苯丙氨酸; N-Boc-4-碘-L-苯基丙氨酸; 4-Iodo-L-phenylalanine, N-BOC protected; Boc-4-iodo-L-phenylalanine; Boc-4-iodo-L-phenylalanine; Boc-Phe(4-I)-OH; Boc-Phe(4-I)-OH; N-Boc-4-iodo-L-phenylalanine; L-N-(tert-Butoxycarbonyl)-4-iodophenylalanine

登记号

• CAS号: 62129-44-6
• MDL号: MFCD00037119
• Beilstein号: 4503851
• PubChem SID: 161002296; 24849344
• PubChem CID: 2755956

理论计算性质

• Acid pKa: 3.2149887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2354555
• LogD (pH = 7.4): 0.055887543
• Log P: 3.498657
• 摩尔折射率: 83.3518 cm^3
• 极化性: 32.732452 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~150 °C (dec.); 150(dec.)°C; 150°C dec.
• 比旋光度: [α]20/D +22.5±3°, c = 1% in ethyl acetate; +22.5 (c=1 in ethyl acetate)

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (TLC); 95%; 98%
• 线性分子式: (CH3)3COCONHCH(COOH)CH2C6H4I

详细说明

Sigma Aldrich - 15346

包装
5 g in glass bottle