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| CAS No.: | 16652-75-8 |
|---|---|
| Name: | L-Isoleucine benzyl ester 4-toluenesulphonate |
| Molecular Structure: | |
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| Formula: | C13H19NO2.C7H8O3S |
| Molecular Weight: | 393.504 |
| Synonyms: | O-Benzyl-L-isoleucine toluene-p-sulphonate;H-lle-obzl P-tosylate;L-isoleucine benzyl ester tosylate;H-lle-obzl·tos;h-ile-obzl.tos; |
| EINECS: | 240-701-0 |
| Melting Point: | 153-155 °C |
| Boiling Point: | 545.1 °C at 760 mmHg |
| Flash Point: | 283.4 °C |
| PSA: | 115.07000 |
| LogP: | 5.12600 |
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Specification
The L-Isoleucine benzyl ester 4-toluenesulphonate, with the CAS registry number 16652-75-8, is also known as O-Benzyl-L-isoleucine toluene-p-sulphonate. It belongs to the product category of Amino Acids. Its EINECS registry number is 240-701-0. This chemical's molecular formula is C20H27NO5S and molecular weight is393.5. What's more, its IUPAC name is Benzyl (2S,3S)-2-amino-3-methylpentanoate; 4-Methylbenzenesulfonic acid and systematic name is called (2S,3S)-1-(Benzyloxy)-3-methyl-1-oxopentan-2-aminium 4-methylbenzenesulfonate.
Physical properties about L-Isoleucine benzyl ester 4-toluenesulphonate are: (1) ACD/LogP: 3.65; (2) # of Rule of 5 Violations: 0; (3 )#H bond acceptors: 6; (4) #H bond donors: 3; (5) #Freely Rotating Bonds: 8; (6) Polar Surface Area: 91.88 Å2; (7) Flash Point: 283.4 °C; (8) Enthalpy of Vaporization: 86.7 kJ/mol; (9) Boiling Point: 545.1 °C at 760 mmHg; (10) Vapour Pressure: 1.03E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.O=C(OCc1ccccc1)[C@@H]([NH3+])[C@@H](C)CC
(2) InChI: InChI=1/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12-;/m0./s1
(3) InChIKey: XAWVXTVKSVYPNE-JGAZGGJJBS