(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid

• ChemBase编号: 4641
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N[C@@H](Cc1c(O)cc(c(c1)/N=C/Cc1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)N
• InChI: InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1
• InChIKey: BSKROLLIUIDPDT-KUJOXMSCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid
• 别名: 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE

登记号

• PubChem SID: 99443459; 160968073
• PubChem CID: 46937041

理论计算性质

JChem

• Acid pKa: 1.4608043
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.16284123
• LogD (pH = 7.4): -0.21938255
• Log P: -0.15747538
• 摩尔折射率: 88.2059 cm^3
• 极化性: 33.089687 Å^3
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -3.6
• 溶解度: 7.92e-02 g/l

详细说明

DrugBank - DB06988

Drug information: experimental