2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

• ChemBase编号: 3662
• 分子式: C10H15BN4O6S
• 平均质量: 330.1253
• 单一同位素质量: 330.08053562
• SMILES: B(O)(O)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(N)n1
• Canonical SMILES: OB(CNC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N)O
• InChI: InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
• InChIKey: ZECCQELUYUPTSB-UUASQNMZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid
• IUPAC传统名: 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)[(dihydroxyboranyl)methylcarbamoyl]methylidene]amino]oxy}-2-methylpropanoic acid
• 别名: Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate

登记号

• PubChem SID: 46505116; 160967100
• PubChem CID: 5849540

理论计算性质

JChem

• Acid pKa: 2.74808
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.466581
• LogD (pH = 7.4): -2.8430068
• Log P: -0.06043166
• 摩尔折射率: 71.4337 cm^3
• 极化性: 28.83196 Å^3
• 极化表面积: 167.36 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: 0.16
• LOG S: -3.46
• 溶解度: 1.15e-01 g/l

详细说明

DrugBank - DB04035

Drug information: experimental