(2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 119620
• 分子式: C19H22N2O7S
• 平均质量: 422.45218
• 单一同位素质量: 422.11477205
• SMILES: S(=O)(=O)(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CO)c1ccc(cc1)C
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O7S/c1-12-2-8-15(9-3-12)29(27,28)21-17(11-22)18(24)20-16(19(25)26)10-13-4-6-14(23)7-5-13/h2-9,16-17,21-23H,10-11H2,1H3,(H,20,24)(H,25,26)/t16-,17-/m0/s1
• InChIKey: NLJRARZQPGDYSK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: (S)-2-((S)-3-hydroxy-2-(4-methylphenylsulfonamido)propanamido)-3-(4-hydroxyphenyl)propanoic acid

登记号

• PubChem SID: 162107696
• PubChem CID: 1770662

理论计算性质

• Acid pKa: 3.103287
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.235178
• LogD (pH = 7.4): -2.3323197
• Log P: 1.1324537
• 摩尔折射率: 104.1733 cm^3
• 极化性: 41.07996 Å^3
• 极化表面积: 153.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds