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

• ChemBase编号: 39345
• 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)cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
• InChIKey: ATUJVGXTABSYTK-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• CAS号: 270065-77-5
• MDL号: MFCD01861067
• PubChem SID: 24890026; 161002652
• PubChem CID: 2761663

理论计算性质

• Acid pKa: 4.492149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4851532
• LogD (pH = 7.4): 0.7170646
• Log P: 3.5323844
• 摩尔折射率: 80.5873 cm^3
• 极化性: 30.558147 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

详细说明

Sigma Aldrich - 94603

包装
500 mg in poly tube