2-methyl-2-(2-phenylacetamido)-4-phosphonobutanoic acid

• ChemBase编号: 189522
• 分子式: C13H18NO6P
• 平均质量: 315.258881
• 单一同位素质量: 315.08717393
• SMILES: P(=O)(CCC(NC(=O)Cc1ccccc1)(C(=O)O)C)(O)O
• Canonical SMILES: O=C(Cc1ccccc1)NC(C(=O)O)(CCP(=O)(O)O)C
• InChI: InChI=1S/C13H18NO6P/c1-13(12(16)17,7-8-21(18,19)20)14-11(15)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)
• InChIKey: YHHVYLNLHAWMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-phenylacetamido)-4-phosphonobutanoic acid
• IUPAC传统名: 2-methyl-2-(2-phenylacetamido)-4-phosphonobutanoic acid

登记号

• PubChem SID: 164245432
• PubChem CID: 4358329

理论计算性质

• Acid pKa: 1.8055867
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.0840893
• LogD (pH = 7.4): -5.8062973
• Log P: -0.25283486
• 摩尔折射率: 74.8259 cm^3
• 极化性: 29.285404 Å^3
• 极化表面积: 123.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds