(2R)-3-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 206835
• 分子式: C20H21NO6S
• 平均质量: 403.44884
• 单一同位素质量: 403.1089584
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO6S/c1-9-7-26-17-11(3)18-13(5-12(9)17)10(2)14(20(25)27-18)6-16(22)21-15(8-28-4)19(23)24/h5,7,15H,6,8H2,1-4H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: TYMNXNMDXSAZKL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: (2R)-3-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164262745
• PubChem CID: 1777344

理论计算性质

• Acid pKa: 3.399101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59920466
• LogD (pH = 7.4): -0.71550345
• Log P: 2.68764
• 摩尔折射率: 105.0523 cm^3
• 极化性: 41.307987 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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