(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid

• ChemBase编号: 1627
• 分子式: C4H8NO7P
• 平均质量: 213.082581
• 单一同位素质量: 213.00383823
• SMILES: N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O
• Canonical SMILES: O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
• InChIKey: IXZNKTPIYKDIGG-REOHCLBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid
• IUPAC传统名: phosphorylated aspartate
• 别名: Phosphorylated Aspartate; Phosphoaspartate; Aspartyl Phosphate

登记号

• PubChem SID: 46506289; 160965084
• PubChem CID: 152441

理论计算性质

JChem

• Acid pKa: 1.082817
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.320085
• LogD (pH = 7.4): -7.5680666
• Log P: -3.3837395
• 摩尔折射率: 37.6924 cm^3
• 极化性: 15.700612 Å^3
• 极化表面积: 147.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.91
• LOG S: -1.21
• 溶解度: 1.32e+01 g/l

详细说明

DrugBank - DB01857

Drug information: experimental

DrugBank - DB03713

Drug information: experimental

DrugBank - DB04247

Drug information: experimental