(2S)-3-carbamoyl-2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase编号: 178762
• 分子式: C11H14N2O5S
• 平均质量: 286.30426
• 单一同位素质量: 286.06234256
• SMILES: [C@H](NS(=O)(=O)c1ccc(cc1)C)(CC(=O)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(=O)N
• InChI: InChI=1S/C11H14N2O5S/c1-7-2-4-8(5-3-7)19(17,18)13-9(11(15)16)6-10(12)14/h2-5,9,13H,6H2,1H3,(H2,12,14)(H,15,16)/t9-/m0/s1
• InChIKey: VZCCSZRICJFBSI-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-(4-methylbenzenesulfonamido)propanoic acid
• 别名: N2-[(4-Methylphenyl)sulfonyl]-L-asparagine; (S)-2-[(4-Tolylsulfonyl)amino]succinamic Acid; NSC 263141; Tosyl-L-asparagine; N2-[(4-Methylphenyl)sulfonyl]-D-asparagine; N2-(p-tolylsulfonyl)-D-asparagine; Tosyl-D-asparagine

登记号

• CAS号: 36212-66-5; 92142-18-2
• PubChem SID: 164234672
• PubChem CID: 6995570

理论计算性质

• Acid pKa: 3.0998483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4564111
• LogD (pH = 7.4): -3.5474892
• Log P: -0.085632935
• 摩尔折射率: 66.5899 cm^3
• 极化性: 26.61354 Å^3
• 极化表面积: 126.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Warm Water
• 外观: White Solid
• 熔点: 169-170°C dec.; 185-188°C