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Molecule
L-Isoleucine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 16652-75-8 · C20H27NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16652-75-8
- Molecular Formula
- C20H27NO5S
- Molecular Mass
- 393.51 g/mol
Identifiers
CAS Registry Number
16652-75-8
SMILES
CC[C@H](C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
XAWVXTVKSVYPNE-JGAZGGJJSA-N
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
Names and Synonyms
- L-Isoleucine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Systematic Name
- L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- Isoleucine, benzyl ester, p-toluenesulfonate, L- Synonym
- L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate Synonym
- L-Isoleucine benzyl ester p-toluenesulfonate Synonym
- Isoleucine benzyl ester tosylate Synonym
- L-Isoleucine benzyl ester tosylate Synonym
- Isoleucine benzyl ester p-toluenesulfonate Synonym
- Benzyl L-isoleucinate tosylate Synonym
- Benzyl L-isoleucinate p-toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.51 g/mol | CAS Common Chemistry |
| 393.5050000000001 g/mol | RDKit | |
| 393.505 g/mol | RDKit | |
| 393.498 g/mol | chempirical lib | |
| 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 |
| 106.69 Ų | RDKit | |
| LogP | 3.344920000000002 | RDKit |
| 3.3449 | RDKit | |
| Molar Refractivity | 104.66200000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 393.160993964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 393.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H27NO5S.
