(2R)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 209549
• 分子式: C20H21NO6S
• 平均质量: 403.44884
• 单一同位素质量: 403.1089584
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO6S/c1-10-8-26-16-7-17-14(6-13(10)16)11(2)12(20(25)27-17)4-5-18(22)21-15(9-28-3)19(23)24/h6-8,15H,4-5,9H2,1-3H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: XEVACRKDGPGANH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164265459
• PubChem CID: 1786937

理论计算性质

• Acid pKa: 3.4174008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54784054
• LogD (pH = 7.4): -0.7796699
• Log P: 2.6187873
• 摩尔折射率: 104.6121 cm^3
• 极化性: 41.381634 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds