4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase编号: 189755
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCC(C(C(=O)O)O)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NCC(C(C(=O)O)O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-19(2,15(22)17(24)25)12-20-16(23)14-9-6-10-21(14)18(26)27-11-13-7-4-3-5-8-13/h3-5,7-8,14-15,22H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: QESQQIFTARZLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164245665
• PubChem CID: 3850680

理论计算性质

• Acid pKa: 3.7159095
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.47866508
• LogD (pH = 7.4): -1.9942228
• Log P: 1.3047711
• 摩尔折射率: 96.3322 cm^3
• 极化性: 37.86804 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers & Diastereomers
• 分类: Rare Derivatives of Natural Compounds