(2S)-3-methyl-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)pentanoic acid

• ChemBase编号: 202901
• 分子式: C28H37N3O6S
• 平均质量: 543.67488
• 单一同位素质量: 543.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N3O6S/c1-4-20(3)25(28(34)35)29-26(32)22-14-16-31(17-15-22)27(33)24(18-21-8-6-5-7-9-21)30-38(36,37)23-12-10-19(2)11-13-23/h5-13,20,22,24-25,30H,4,14-18H2,1-3H3,(H,29,32)(H,34,35)/t20?,24-,25-/m0/s1
• InChIKey: WKVSFTRPXKAZBK-PTOFZMKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258811
• PubChem CID: 16400425

理论计算性质

• Acid pKa: 3.936899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9583162
• LogD (pH = 7.4): 0.3339361
• Log P: 3.528513
• 摩尔折射率: 144.2428 cm^3
• 极化性: 56.82115 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 10
• 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