(2S)-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase编号: 202999
• 分子式: C22H33N3O6S
• 平均质量: 467.57892
• 单一同位素质量: 467.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O6S/c1-14(2)13-19(24-32(30,31)18-7-5-15(3)6-8-18)21(27)25-11-9-17(10-12-25)20(26)23-16(4)22(28)29/h5-8,14,16-17,19,24H,9-13H2,1-4H3,(H,23,26)(H,28,29)/t16-,19-/m0/s1
• InChIKey: JNGJXNRLSLWWMG-LPHOPBHVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258909
• PubChem CID: 16400478

理论计算性质

• Acid pKa: 3.7380064
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.032124933
• LogD (pH = 7.4): -1.4959499
• Log P: 1.794233
• 摩尔折射率: 119.7008 cm^3
• 极化性: 47.282356 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds