3-methyl-2-(2-methyl-1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid

• ChemBase编号: 35080
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(C2)C)C(=O)CC)cc1
• Canonical SMILES: CCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-5-15(20)19-11(4)8-12-9-13(6-7-14(12)19)25(23,24)18-16(10(2)3)17(21)22/h6-7,9-11,16,18H,5,8H2,1-4H3,(H,21,22)
• InChIKey: DFHXGQSEULUZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(2-methyl-1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid
• IUPAC传统名: 3-methyl-2-(2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamido)butanoic acid
• 别名: 3-Methyl-2-{[(2-methyl-1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}butanoic acid

登记号

• MDL号: MFCD12027240
• PubChem SID: 160998387
• PubChem CID: 25219616

理论计算性质

• Acid pKa: 3.071513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40101728
• LogD (pH = 7.4): -1.470156
• Log P: 1.9959712
• 摩尔折射率: 93.0209 cm^3
• 极化性: 36.91131 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false