methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate

• ChemBase编号: 160426
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c1cc(c(cc1)S[C@@H](c1ccc(cc1)OC)[C@@H](O)C(=O)OC)N
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccc(cc1)OC)Sc1ccccc1N)O
• InChI: InChI=1S/C17H19NO4S/c1-21-12-9-7-11(8-10-12)16(15(19)17(20)22-2)23-14-6-4-3-5-13(14)18/h3-10,15-16,19H,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: MPWGGMIUPWSNEV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate
• IUPAC传统名: methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate
• 别名: [S-(R*,R*)]-β-[(2-Aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester; (αS,βS)-β-[(2-Aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester

登记号

• CAS号: 99109-07-6
• PubChem SID: 162254561
• PubChem CID: 10131714

理论计算性质

• Acid pKa: 12.05672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.256561
• LogD (pH = 7.4): 2.2592833
• Log P: 2.259328
• 摩尔折射率: 91.33 cm^3
• 极化性: 35.379765 Å^3
• 极化表面积: 81.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A626980

An impurity of Diltiazem (D460620).