(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid

• ChemBase编号: 4884
• 分子式: C22H22N2O5S
• 平均质量: 426.48548
• 单一同位素质量: 426.12494281
• SMILES: c1c2c(cc(c1)C)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
• InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid
• 别名: N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan

登记号

• PubChem SID: 160968316; 99443704
• PubChem CID: 42627769

理论计算性质

JChem

• Acid pKa: 3.2690468
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8128592
• LogD (pH = 7.4): 0.5922105
• Log P: 4.0250516
• 摩尔折射率: 113.982 cm^3
• 极化性: 45.139484 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.77
• LOG S: -5.27
• 溶解度: 2.29e-03 g/l

详细说明

DrugBank - DB07233

Drug information: experimental