(3S)-3-{[(tert-butoxy)carbonyl]amino}-4,4-diphenylbutanoic acid

• ChemBase编号: 139625
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: YLGVWWIOFMUJSK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4,4-diphenylbutanoic acid
• IUPAC传统名: (3S)-3-[(tert-butoxycarbonyl)amino]-4,4-diphenylbutanoic acid
• 别名: (S)-3-(Boc-氨基)-4,4-二苯基丁酸; Boc-γ,γ-联苯-D-β-高丙氨酸; (S)-Boc-γ,γ-联苯-β-Homoala-OH; (S)-3-(Boc-amino)-4,4-diphenylbutyric acid; Boc-γ,γ-diphenyl-D-β-homoalanine; (S)-Boc-γ,γ-diphenyl-β-Homoala-OH

登记号

• CAS号: 190190-50-2
• MDL号: MFCD02094564
• PubChem SID: 162233873; 24887921
• PubChem CID: 2761706

理论计算性质

• Acid pKa: 4.583371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1880727
• LogD (pH = 7.4): 1.4129221
• Log P: 4.1533127
• 摩尔折射率: 99.1802 cm^3
• 极化性: 38.903645 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

• 德国WGK号: 3
• 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): C21H25NO4