(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid

• ChemBase编号: 3642
• 分子式: C18H26N2O5S2
• 平均质量: 414.53944
• 单一同位素质量: 414.12831394
• SMILES: S1CCN([C@@H](C1)C(=O)N[C@@H](CC(C)C)C(=O)O)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
• InChIKey: GFEHACHKMVZGNQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
• 别名: (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

登记号

• PubChem SID: 160967080; 46506052
• PubChem CID: 446411

理论计算性质

JChem

• Acid pKa: 3.3746898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.196983
• LogD (pH = 7.4): -1.1004359
• Log P: 2.3087397
• 摩尔折射率: 105.2115 cm^3
• 极化性: 41.75119 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -3.8
• 溶解度: 6.55e-02 g/l

详细说明

DrugBank - DB04012

Drug information: experimental