(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 200199
• 分子式: C22H27NO6S
• 平均质量: 433.51788
• 单一同位素质量: 433.15590859
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCSC)C)CCCC3
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6S/c1-12-18(28-13(2)20(24)23-17(21(25)26)10-11-30-3)9-8-15-14-6-4-5-7-16(14)22(27)29-19(12)15/h8-9,13,17H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t13?,17-/m0/s1
• InChIKey: OVWWBQCEJLPKSS-RUINGEJQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164256109
• PubChem CID: 16399583

理论计算性质

• Acid pKa: 3.5233686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.451926
• LogD (pH = 7.4): 0.05284802
• Log P: 3.4211233
• 摩尔折射率: 114.0565 cm^3
• 极化性: 44.342316 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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