2-[(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid

• ChemBase编号: 214935
• 分子式: C22H24N2O7S
• 平均质量: 460.50016
• 单一同位素质量: 460.13042212
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC
• Canonical SMILES: Cc1c(CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C22H24N2O7S/c1-11-10-30-17-8-18-14(6-13(11)17)12(2)15(22(29)31-18)7-19(25)24-16(4-5-32-3)21(28)23-9-20(26)27/h6,8,10,16H,4-5,7,9H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t16-/m1/s1
• InChIKey: OBSYMWQWEFTQEP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid
• IUPAC传统名: [(2R)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid

登记号

• PubChem SID: 164270845
• PubChem CID: 16405595

理论计算性质

• Acid pKa: 3.817199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40078413
• LogD (pH = 7.4): -1.9696031
• Log P: 1.2848026
• 摩尔折射率: 117.526 cm^3
• 极化性: 46.309788 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 9
• 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