2-[(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid

• ChemBase编号: 212007
• 分子式: C23H26N2O7S
• 平均质量: 474.52674
• 单一同位素质量: 474.14607218
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)NCC(=O)O)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H26N2O7S/c1-11-10-31-20-13(3)21-15(7-14(11)20)12(2)16(23(30)32-21)8-18(26)25-17(5-6-33-4)22(29)24-9-19(27)28/h7,10,17H,5-6,8-9H2,1-4H3,(H,24,29)(H,25,26)(H,27,28)/t17-/m0/s1
• InChIKey: ISZDCSVLQSKXHA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid
• IUPAC传统名: [(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid

登记号

• PubChem SID: 164267917
• PubChem CID: 16404200

理论计算性质

• Acid pKa: 3.817199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11263726
• LogD (pH = 7.4): -1.4561807
• Log P: 1.798224
• 摩尔折射率: 122.5672 cm^3
• 极化性: 48.069393 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