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

• ChemBase编号: 8617
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: [C@@H](NC(=O)OC(C)(C)C)(Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO4/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-/m1/s1
• InChIKey: RCXSXRAUMLKRRL-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• 别名: Boc-D-4-氟苯丙氨酸; Boc-D-Phe(4-F)-OH; Boc-4-fluoro-D-phenylalanine; BOC-D-4-Fluorophenylalanine; (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid; 4-Fluoro-L-phenylalanine, N-BOC protected; (2R)-2-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid; 4-Fluoro-D-phenylalanine, N-BOC protected

登记号

• CAS号: 57292-45-2; 41153-30-4
• MDL号: MFCD00079669; MFCD00079672
• Beilstein号: 4323475
• PubChem SID: 24849351; 160971924
• PubChem CID: 2734493

理论计算性质

• Acid pKa: 3.8335617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0426267
• LogD (pH = 7.4): -0.5342336
• Log P: 2.7124143
• 摩尔折射率: 70.2057 cm^3
• 极化性: 27.239311 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: 83-86 °C; 83-86°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: false
• 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)
• Empirical Formula (Hill Notation): C14H18FNO4

详细说明

Sigma Aldrich - 15351

包装
1, 5 g in poly bottle