(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic acid

• ChemBase编号: 52977
• 分子式: C15H18F3NO4
• 平均质量: 333.3029296
• 单一同位素质量: 333.11879272
• SMILES: C(=O)(C[C@@H](Cc1c(cc(c(c1)F)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](Cc1cc(F)c(cc1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
• InChIKey: TUAXCHGULMWHIO-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic acid
• IUPAC传统名: (3R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid
• 别名: (R)-3-(Boc-氨基)-4-(2,4,5-三氟苯基)丁酸; (3R)-N-tert-Butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl) butanoic acid; (R)-3-(Boc-amino)-4-(2,4,5-trifluorophenyl)butyric acid

登记号

• CAS号: 486460-00-8
• MDL号: MFCD06659147
• PubChem SID: 162057740
• PubChem CID: 7146288

理论计算性质

• Acid pKa: 3.936611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.512214
• LogD (pH = 7.4): -0.11165225
• Log P: 3.0826418
• 摩尔折射率: 75.2628 cm^3
• 极化性: 28.667494 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%