2-{[(3-amino-3-carboxypropyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

• ChemBase编号: 214448
• 分子式: C11H22NO6P
• 平均质量: 295.269241
• 单一同位素质量: 295.11847406
• SMILES: C(C(=O)O)(CP(=O)(CCC(C(=O)O)N)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)CP(=O)(CCC(C(=O)O)N)O)C
• InChI: InChI=1S/C11H22NO6P/c1-7(2)5-8(10(13)14)6-19(17,18)4-3-9(12)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: MVTVFTONAGBZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-amino-3-carboxypropyl)(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
• IUPAC传统名: 2-{[3-amino-3-carboxypropyl(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid

登记号

• PubChem SID: 164270358
• PubChem CID: 4967591

理论计算性质

• Acid pKa: 1.635298
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.035994
• LogD (pH = 7.4): -8.332167
• Log P: -2.4410243
• 摩尔折射率: 68.6871 cm^3
• 极化性: 27.474463 Å^3
• 极化表面积: 137.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds