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| CAS No.: | 80863-62-3 |
|---|---|
| Name: | Alitame |
| Molecular Structure: | |
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| Formula: | C14H25N3O4S |
| Molecular Weight: | 331.436 |
| Synonyms: | Thietane,D-alaninamide deriv.;Alitame;CP 54802; |
| EINECS: | 1312995-182-4 |
| Density: | 1.25g/cm3 |
| Melting Point: | 136-147° |
| Boiling Point: | 608.5oC at 760 mmHg |
| Flash Point: | 321.8oC |
| PSA: | 146.82000 |
| LogP: | 1.56400 |
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- 80866-82-6Benzenemethanol,5-bromo-2-methoxy-
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- 80866-96-2Benzenamine,2,6-dichloro-4-(methylsulfonyl)-
- 80863-62-3
3-(L-Aspartyl-D-alaninamido)-2,2,4,4-tetramethylthietane
- 104-15-4
toluene-4-sulfonic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-(L-Aspartyl-D-alaninamido)-2,2,4,4-tetramethylthietane With hydrogenchloride In water for 18h; pH=3.0; Stage #2: toluene-4-sulfonic acid In water Product distribution / selectivity; |
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Specification
The Alitame, with the CAS registry number 80863-62-3, is also known as L-alpha-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide. Its molecular formula is C14H25N3O4S and systematic name is L-α-aspartyl-N-(2,2,4,4-tetramethylthietan-3-yl)-D-alaninamide. Additionally, this chemical is white crystalline powder formed from aspartic acid, alanine & an amide. What's more, it has strong sweet taste and it's odorless. Unlike aspartame, alitame does not contain phenylalanine, and can therefore be used by people with phenylketonuria. It's soluble in water (13.1%), ethanol (61%), methanol (41.9%) and glycerol (53.7%), slightly soluble in chloroform. It does not absorb moisture and its heat resistance, acid resistance are good.
Other characteristics of the Alitame can be summarised as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 95.46 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 85.59 cm3; (15)Molar Volume: 264.8 cm3; (16)Polarizability: 33.93×
10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 321.8 °C; (20)Enthalpy of Vaporization: 98.71 kJ/mol; (21)Boiling Point: 608.5 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(NC1C(SC1(C)C)(C)C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C
2.InChI: InChI=1/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 3.InChIKey: IVBOUFAWPCPFTQ-SFYZADRCBL