3-{[amino(phenyl)methyl](hydroxy)phosphoryl}-2-methylpropanoic acid

• ChemBase编号: 213816
• 分子式: C11H16NO4P
• 平均质量: 257.222801
• 单一同位素质量: 257.08169463
• SMILES: P(=O)(C(c1ccccc1)N)(CC(C(=O)O)C)O
• Canonical SMILES: NC(P(=O)(CC(C(=O)O)C)O)c1ccccc1
• InChI: InChI=1S/C11H16NO4P/c1-8(11(13)14)7-17(15,16)10(12)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GEUNIZYETRAGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269726
• PubChem CID: 4868971

理论计算性质

• Acid pKa: -0.17712347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4119065
• LogD (pH = 7.4): -3.2194295
• Log P: -0.56127816
• 摩尔折射率: 63.5188 cm^3
• 极化性: 25.351692 Å^3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 5
• 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