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

• ChemBase编号: 202910
• 分子式: C28H37N3O7S
• 平均质量: 559.67428
• 单一同位素质量: 559.23522154
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)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)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H37N3O7S/c1-18(2)16-24(30-39(37,38)23-10-4-19(3)5-11-23)27(34)31-14-12-21(13-15-31)26(33)29-25(28(35)36)17-20-6-8-22(32)9-7-20/h4-11,18,21,24-25,30,32H,12-17H2,1-3H3,(H,29,33)(H,35,36)/t24-,25-/m0/s1
• InChIKey: MHBXTHBKUXLDGM-DQEYMECFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258820
• PubChem CID: 16400429

理论计算性质

• Acid pKa: 3.6382186
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.2884501
• LogD (pH = 7.4): -0.18612762
• Log P: 3.1469939
• 摩尔折射率: 146.3007 cm^3
• 极化性: 57.45492 Å^3
• 极化表面积: 153.11 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