(2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase编号: 202637
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H23NO6S/c1-3-27-9-8-15(18(23)24)20-17(22)7-6-14-11(2)13-5-4-12(21)10-16(13)26-19(14)25/h4-5,10,15,21H,3,6-9H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1
• InChIKey: FENTVIBLSFHPKL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC传统名: (2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]butanoic acid

登记号

• PubChem SID: 164258547
• PubChem CID: 6351715

理论计算性质

• Acid pKa: 3.6257699
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23880361
• LogD (pH = 7.4): -1.3736655
• Log P: 2.1115744
• 摩尔折射率: 102.2199 cm^3
• 极化性: 39.566467 Å^3
• 极化表面积: 112.93 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