2-[2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

• ChemBase编号: 203635
• 分子式: C22H32N4O7S
• 平均质量: 496.57708
• 单一同位素质量: 496.19917038
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O7S/c1-14(2)20(25-34(32,33)17-6-4-15(3)5-7-17)22(31)26-10-8-16(9-11-26)21(30)24-12-18(27)23-13-19(28)29/h4-7,14,16,20,25H,8-13H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t20-/m0/s1
• InChIKey: DXPDAQIXUBJOCI-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetamido]acetic acid
• IUPAC传统名: [2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)acetamido]acetic acid

登记号

• PubChem SID: 164259545
• PubChem CID: 16400838

理论计算性质

• Acid pKa: 3.6248307
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1178432
• LogD (pH = 7.4): -3.581066
• Log P: -0.2464295
• 摩尔折射率: 123.3324 cm^3
• 极化性: 48.568405 Å^3
• 极化表面积: 161.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds