(2S)-4-carbamoyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase编号: 202324
• 分子式: C24H36N4O7S
• 平均质量: 524.63024
• 单一同位素质量: 524.23047051
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)N)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H36N4O7S/c1-4-16(3)21(27-36(34,35)18-7-5-15(2)6-8-18)23(31)28-13-11-17(12-14-28)22(30)26-19(24(32)33)9-10-20(25)29/h5-8,16-17,19,21,27H,4,9-14H2,1-3H3,(H2,25,29)(H,26,30)(H,32,33)/t16?,19-,21-/m0/s1
• InChIKey: AMGXRRVWCSBFNI-BPWGJPQNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258234
• PubChem CID: 16400093

理论计算性质

• Acid pKa: 3.6866648
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.0996469
• LogD (pH = 7.4): -2.599139
• Log P: 0.71209335
• 摩尔折射率: 132.2364 cm^3
• 极化性: 52.22235 Å^3
• 极化表面积: 175.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds