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

• ChemBase编号: 38930
• 分子式: C15H18F3NO4
• 平均质量: 333.3029296
• 单一同位素质量: 333.11879272
• SMILES: c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
• InChIKey: XKMOOODKNPYTEE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
• 别名: Boc-2-(三氟甲基)-L-苯丙氨酸; (2R)-2-[(tert-Butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid; 2-(Trifluoromethyl)-D-phenylalanine, N-BOC protected; Boc-2-(trifluoromethyl)-L-phenylalanine; Boc-Phe(2-CF3)-OH; Boc-2-(trifluoromethyl)-L-phenylalanine

登记号

• CAS号: 167993-21-7; 346694-78-8
• MDL号: MFCD01862946; MFCD01862945
• PubChem SID: 161002237; 24849008
• PubChem CID: 2761473

理论计算性质

• Acid pKa: 3.9518304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8917807
• LogD (pH = 7.4): 0.26151368
• Log P: 3.447561
• 摩尔折射率: 75.963 cm^3
• 极化性: 28.752922 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; Irritant
• 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C15H18F3NO4

详细说明

Sigma Aldrich - 15011

包装
1 g in poly tube