6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 125959
• 分子式: C18H22N3O9S
• 平均质量: 456.44698
• 单一同位素质量: 456.1076753
• SMILES: O=S1(=O)OC(=CC(=O)[NH+]1)C.[O-]C(=O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: CC1=CC(=O)[NH+]S(=O)(=O)O1.COC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])N)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1
• InChIKey: KVHQNWGLVVERFR-ACMTZBLWSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ^6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• IUPAC传统名: 6-methyl-2,2,4-trioxo-3H-1,2λ^6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• 别名: Salt of Aspartame-acesulfameTwinsweet; Aspartame-acesulfame salt

登记号

• CAS号: 106372-55-8
• PubChem SID: 162220302
• PubChem CID: 10972537
• Chemspider ID: 9147744
• 维基百科标题: Aspartame-acesulfame_salt

理论计算性质

• Acid pKa: 3.525723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2199712
• LogD (pH = 7.4): -2.2454615
• Log P: -2.2182105
• 摩尔折射率: 84.0553 cm^3
• 极化性: 29.03279 Å^3
• 极化表面积: 121.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: white crystalline powder