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L-Isoleucine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 16652-75-8 | C20H27NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16652-75-8
Molecular Formula:
C20H27NO5S
Molecular Mass:
393.51 g/mol
Names and Synonyms:
L-Isoleucine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
Isoleucine, benzyl ester, p-toluenesulfonate, L-
L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate
L-Isoleucine benzyl ester p-toluenesulfonate
Isoleucine benzyl ester tosylate
L-Isoleucine benzyl ester tosylate
Isoleucine benzyl ester p-toluenesulfonate
Benzyl L-isoleucinate tosylate
Benzyl L-isoleucinate p-toluenesulfonate
Identifiers:
SMILES:
CC[C@H](C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/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
Key Properties
Melting Point
153-155 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.51 g/mol | CAS Common Chemistry |
| 393.5050000000001 g/mol | RDKit | |
| 393.160993964 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)C(C)CC.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=XAWVXTVKSVYPNE-JGAZGGJJSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| LogP | 3.344920000000002 | RDKit |
| Molar Refractivity | 104.66200000000006 | RDKit |
