2-[(4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

• ChemBase编号: 3072
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: CSCC[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)/C(=O)N1CC=O
• Canonical SMILES: CSCC[C@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC=O)N
• InChI: InChI=1S/C16H19N3O3S/c1-23-9-6-13(17)15-18-14(16(22)19(15)7-8-20)10-11-2-4-12(21)5-3-11/h2-5,8,10,13,21H,6-7,9,17H2,1H3/b14-10-/t13-/m1/s1
• InChIKey: LJIOFGMVTCMLFG-JFBXQDQPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
• IUPAC传统名: @chromophore (met-tyr-gly)
• 别名: Chromophore (Met-Tyr-Gly)

登记号

• PubChem SID: 160966517; 46504636
• PubChem CID: 17753894

理论计算性质

JChem

• Acid pKa: 9.24603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7245239
• LogD (pH = 7.4): -0.039609365
• Log P: 0.32991365
• 摩尔折射率: 92.087 cm^3
• 极化性: 35.05291 Å^3
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -3.33
• 溶解度: 1.57e-01 g/l

详细说明

DrugBank - DB03391

Drug information: experimental