(3S)-3-amino-3-{[(1R)-1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl]carbamoyl}propanoic acid

• ChemBase编号: 70630
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: C(=O)(C[C@@H](C(=O)N[C@@H](C(=O)NC1C(SC1(C)C)(C)C)C)N)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N[C@@H](C(=O)NC1C(C)(C)SC1(C)C)C)N
• InChI: InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
• InChIKey: IVBOUFAWPCPFTQ-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[(1R)-1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{[(1R)-1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl]carbamoyl}propanoic acid; alitame
• 别名: (S)-3-Amino-4-oxo-4-(((R)-1-oxo-1-((2,2,4,4-tetramethylthietan-3-yl)amino)propan-2-yl)amino)butanoic acid; L-alpha-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide; Alitame; L-α-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide; CP 54802

登记号

• CAS号: 80863-62-3
• MDL号: MFCD00868124
• PubChem SID: 162036345
• PubChem CID: 64763
• Chemspider ID: 58297
• 美国药典/FDA物质标识码: 6KI9M51JOG
• 维基百科标题: Alitame

理论计算性质

• Acid pKa: 3.441787
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.8922005
• LogD (pH = 7.4): -2.9453313
• Log P: -2.8917203
• 摩尔折射率: 83.5821 cm^3
• 极化性: 33.388428 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 6
• 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: 132-137°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A536500

Alitame is a dipeptide amide derivative of aspartic acid used as an artificial sweetener. Alitame is about ten times sweeter than Aspartame (A790015) with a half life about twice as long.

参考文献

• Glowaky, R.C. et al.: ACS. Symp. Ser., 450, 57 (1991)
• Hendrick, M.E. et al.: Adv. Sweet., 226 (1991)
• Auerbach, M.H. et al.: Food Sci. Technol., 112, 31 (1991)