(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 198784
• 分子式: C22H29NO6S
• 平均质量: 435.53376
• 单一同位素质量: 435.17155865
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• InChI: InChI=1S/C22H29NO6S/c1-5-6-7-15-12-19(24)29-20-13(2)18(9-8-16(15)20)28-14(3)21(25)23-17(22(26)27)10-11-30-4/h8-9,12,14,17H,5-7,10-11H2,1-4H3,(H,23,25)(H,26,27)/t14?,17-/m0/s1
• InChIKey: IGEMCFUXXCCYPI-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164254694
• PubChem CID: 16399253

理论计算性质

• Acid pKa: 3.5258744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9670817
• LogD (pH = 7.4): 0.5663707
• Log P: 3.9338672
• 摩尔折射率: 116.1026 cm^3
• 极化性: 45.060627 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds