(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

• ChemBase编号: 2268
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: Cc1ccc(OC/C(=C/C=O)/Nc2cc(C[C@H](N)C(=O)O)c(O)cc2O)cc1
• Canonical SMILES: O=C/C=C(\Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)/COc1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/t16-/m0/s1
• InChIKey: FSNBWEOGSXUNGF-VCXBKZMZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
• IUPAC传统名: (2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
• 别名: 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine

登记号

• PubChem SID: 46509095; 160965721
• PubChem CID: 46936418

理论计算性质

JChem

• Acid pKa: 1.6904135
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.67389154
• LogD (pH = 7.4): -0.68619496
• Log P: -0.6739112
• 摩尔折射率: 106.0182 cm^3
• 极化性: 39.507492 Å^3
• 极化表面积: 142.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.37
• LOG S: -4.05
• 溶解度: 3.42e-02 g/l

详细说明

DrugBank - DB02537

Drug information: experimental