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

• ChemBase编号: 203414
• 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)CC(C)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CC(C[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/c1-19(2)17-25(28(34)35)29-26(32)22-13-15-31(16-14-22)27(33)24(18-21-7-5-4-6-8-21)30-38(36,37)23-11-9-20(3)10-12-23/h4-12,19,22,24-25,30H,13-18H2,1-3H3,(H,29,32)(H,34,35)/t24-,25-/m0/s1
• InChIKey: KSXWPIMQTLEEMT-DQEYMECFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259324
• PubChem CID: 16400729

理论计算性质

• Acid pKa: 3.9405768
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8839232
• LogD (pH = 7.4): 0.25797516
• Log P: 3.4505594
• 摩尔折射率: 144.3198 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