(2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid

• ChemBase编号: 213532
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C15H16N2O5S/c1-23-7-6-11(14(19)20)17-15(21)16-10-3-4-12-9(8-10)2-5-13(18)22-12/h2-5,8,11H,6-7H2,1H3,(H,19,20)(H2,16,17,21)/t11-/m0/s1
• InChIKey: YBMAOYXLKNVQHK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoic acid

登记号

• PubChem SID: 164269442
• PubChem CID: 7096469

理论计算性质

• Acid pKa: 3.4707203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41042906
• LogD (pH = 7.4): -1.7745484
• Log P: 1.6093764
• 摩尔折射率: 87.6522 cm^3
• 极化性: 32.74249 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6
• 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