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Molecule
L-Valine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 16652-76-9 · C19H25NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16652-76-9
- Molecular Formula
- C19H25NO5S
- Molecular Mass
- 379.48 g/mol
Identifiers
CAS Registry Number
16652-76-9
SMILES
CC(C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
QWUQVUDPBXFOKF-MERQFXBCSA-N
InChI
InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
Names and Synonyms
- L-Valine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Systematic Name
- Valine benzyl ester 4-toluenesulfonate Synonym
- Benzyl L-valinate p-toluenesulfonate Synonym
- L-Valine benzyl ester p-toluenesulfonate salt Synonym
- Benzyl L-valinate tosylate Synonym
- Benzyl L-valinate p-toluenesulfonic acid salt Synonym
- L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- Valine, benzyl ester, p-toluenesulfonate, L- Synonym
- L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate Synonym
- Valine, benzyl ester, p-toluenesulfonate Synonym
- L-Valine benzyl ester toluenesulfonate Synonym
- L-Valine benzyl ester p-toluenesulfonate Synonym
- Valine benzyl ester tosylate Synonym
- L-Valine benzyl ester tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.48 g/mol | CAS Common Chemistry |
| 379.47800000000007 g/mol | RDKit | |
| 379.478 g/mol | RDKit | |
| 379.471 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)C(C)C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWUQVUDPBXFOKF-MERQFXBCSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| 106.69 Ų | RDKit | |
| LogP | 2.9548200000000007 | RDKit |
| 2.9548 | RDKit | |
| Molar Refractivity | 100.04500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 379.14534389999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 379.48 g/mol. Edit any field — others recompute live.
