(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase编号: 39335
• 分子式: C16H20F3NO4
• 平均质量: 347.3295096
• 单一同位素质量: 347.13444279
• SMILES: c1(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: YQJFIZXCXGBMPB-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
• IUPAC传统名: (3S)-3-[(tert-butoxycarbonyl)amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• 别名: BOC-(S)-3-氨基-4-(2-三氟甲苯基)丁酸; Boc-2-(三氟甲基)-L-β-高苯丙氨酸; Boc-(S)-3-amino-4-(2-trifluoromethylphenyl)-butyric acid; (S)-3-(Boc-amino)-4-[2-(trifluoromethyl)phenyl]butyric acid; Boc-2-(trifluoromethyl)-L-β-homophenylalanine; (S)-Boc-2-(trifluoromethyl)-β-Homophe-OH

登记号

• CAS号: 270065-74-2
• MDL号: MFCD01861064
• PubChem SID: 161002642; 24887919
• PubChem CID: 2761659

理论计算性质

• Acid pKa: 4.4921594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4851627
• LogD (pH = 7.4): 0.71707314
• Log P: 3.5323844
• 摩尔折射率: 80.5873 cm^3
• 极化性: 30.558153 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: 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% (HPLC)
• Empirical Formula (Hill Notation): C16H20F3NO4