(2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoic acid

• ChemBase编号: 211343
• 分子式: C21H20N2O5S
• 平均质量: 412.4589
• 单一同位素质量: 412.10929275
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)O)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H20N2O5S/c1-29-10-9-17(19(24)25)23-21(27)22-15-7-4-6-13(11-15)16-12-14-5-2-3-8-18(14)28-20(16)26/h2-8,11-12,17H,9-10H2,1H3,(H,24,25)(H2,22,23,27)/t17-/m0/s1
• InChIKey: VIVDMJWWDJICGS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-({[3-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)butanoic acid

登记号

• PubChem SID: 164267253
• PubChem CID: 7094192

理论计算性质

• Acid pKa: 3.6774905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4569129
• LogD (pH = 7.4): -0.036938414
• Log P: 3.2774642
• 摩尔折射率: 112.1043 cm^3
• 极化性: 42.336433 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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