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

• ChemBase编号: 202359
• 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)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[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/c1-15(2)14-20(27-36(34,35)18-6-4-16(3)5-7-18)23(31)28-12-10-17(11-13-28)22(30)26-19(24(32)33)8-9-21(25)29/h4-7,15,17,19-20,27H,8-14H2,1-3H3,(H2,25,29)(H,26,30)(H,32,33)/t19-,20-/m0/s1
• InChIKey: CLGFQGYWDMYUQP-PMACEKPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258269
• PubChem CID: 16400112

理论计算性质

• Acid pKa: 3.6866648
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.1776006
• LogD (pH = 7.4): -2.6770918
• Log P: 0.6341396
• 摩尔折射率: 132.3134 cm^3
• 极化性: 52.222355 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: Rare Derivatives of Natural Compounds