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

• ChemBase编号: 203863
• 分子式: C25H31N3O7S
• 平均质量: 517.59454
• 单一同位素质量: 517.18827135
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C25H31N3O7S/c1-16-3-9-21(10-4-16)36(34,35)27-17(2)24(31)28-13-11-19(12-14-28)23(30)26-22(25(32)33)15-18-5-7-20(29)8-6-18/h3-10,17,19,22,27,29H,11-15H2,1-2H3,(H,26,30)(H,32,33)/t17-,22-/m0/s1
• InChIKey: FZRRYCKEUZMCIX-JTSKRJEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259773
• PubChem CID: 16400975

理论计算性质

• Acid pKa: 3.6382184
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.03433998
• LogD (pH = 7.4): -1.4402369
• Log P: 1.8928838
• 摩尔折射率: 132.6271 cm^3
• 极化性: 51.958553 Å^3
• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 8
• 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