3-[(2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase编号: 215253
• 分子式: C28H28N2O7S
• 平均质量: 536.59612
• 单一同位素质量: 536.16172225
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)NCCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C28H28N2O7S/c1-16-18-12-20-21(17-6-4-3-5-7-17)15-36-23(20)14-24(18)37-28(35)19(16)13-25(31)30-22(9-11-38-2)27(34)29-10-8-26(32)33/h3-7,12,14-15,22H,8-11,13H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-/m0/s1
• InChIKey: BHEUBYQMHKRAGT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC传统名: 3-[(2S)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]propanoic acid

登记号

• PubChem SID: 164271163
• PubChem CID: 16405867

理论计算性质

• Acid pKa: 4.1338096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2741019
• LogD (pH = 7.4): -0.42176795
• Log P: 2.6556191
• 摩尔折射率: 142.3204 cm^3
• 极化性: 57.271282 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds