(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid

• ChemBase编号: 5995
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: c1(ccc(cc1)N[C@H](CCC(=O)O)O)N1C(=O)CCC1=O
• Canonical SMILES: O[C@H](Nc1ccc(cc1)N1C(=O)CCC1=O)CCC(=O)O
• InChI: InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
• InChIKey: SUETUOGYOWOLNJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid
• IUPAC传统名: (4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid
• 别名: 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID

登记号

• PubChem SID: 99444849; 160969420
• PubChem CID: 46937145

理论计算性质

JChem

• Acid pKa: 4.2122126
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5354617
• LogD (pH = 7.4): -3.2534375
• Log P: -0.22832708
• 摩尔折射率: 73.8288 cm^3
• 极化性: 27.984531 Å^3
• 极化表面积: 106.94 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: 0.55
• LOG S: -2.16
• 溶解度: 2.03e+00 g/l

详细说明

DrugBank - DB08378

Drug information: experimental