(3S)-3-amino-3-{[(2S)-1-(2H3)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

• ChemBase编号: 160845
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: C([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)N)C(=O)O
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
• InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[(2S)-1-(^2H₃)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{[(2S)-1-(^2H₃)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
• 别名: L-α-Aspartyl-L-phenylalanine 2-(Methyl-d3) Ester; Canderel-d3; Dipeptide-d3 Sweetener; E 951; Equal-d3; Finn-d3; L-Aspartame-d3; NutraSweet-d3; Pal Sweet-d3; Palsweet Diet-d3; Sweet Dipeptide-d3; Zero-Cal-d3; α-Aspartame-d3; α-L-Aspartyl-L-phenylalanine (Methyl-d3) Ester; α-Sweet-d3; Aspartame-d3

登记号

• CAS号: 1356841-28-5
• PubChem SID: 162254980
• PubChem CID: 46780483

理论计算性质

• Acid pKa: 3.525723
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2199712
• LogD (pH = 7.4): -2.2454615
• Log P: -2.2182105
• 摩尔折射率: 73.2182 cm^3
• 极化性: 29.14675 Å^3
• 极化表面积: 118.72 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 217-219°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A790017

A labelled dipeptide ester about 160 times sweeter than sucrose in aqueous solution. A non-nutritive sweetener.

参考文献

• Cloninger, B., et al.: Science, 170, 81 (1970)
• Oppermann, et al.: J. Nutr., 103, 1454 (1970)