4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid

• ChemBase编号: 78165
• 分子式: C11H19NO6S
• 平均质量: 293.33666
• 单一同位素质量: 293.09330833
• SMILES: S1(=O)(=O)CCC(NC(=O)OC(C)(C)C)(CC1)C(=O)O
• Canonical SMILES: O=C(NC1(CCS(=O)(=O)CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO6S/c1-10(2,3)18-9(15)12-11(8(13)14)4-6-19(16,17)7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: NECDODYCDAMCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-[(tert-butoxycarbonyl)amino]-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• 别名: 4-[(tert-Butoxycarbonyl)amino]tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide; 4-Amino-1,1-dioxidotetrahydro-2H-thiopyran-4-carboxylic acid, N-BOC protected 95%; 4-[(TERT-BUTOXYCARBONYL)AMINO]TETRAHYDRO-2H-THIOPYRAN-4-CARBOXYLIC ACID 1,1-DIOXIDE

登记号

• CAS号: 369402-94-8
• PubChem SID: 162104401
• PubChem CID: 1268220

理论计算性质

• Acid pKa: 3.409327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6658401
• LogD (pH = 7.4): -3.9877274
• Log P: -0.58718765
• 摩尔折射率: 66.7462 cm^3
• 极化性: 27.070002 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%