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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
Names and Synonyms:
L-Valine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
Valine benzyl ester 4-toluenesulfonate
Benzyl L-valinate p-toluenesulfonate
L-Valine benzyl ester p-toluenesulfonate salt
Benzyl L-valinate tosylate
Benzyl L-valinate p-toluenesulfonic acid salt
L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
Valine, benzyl ester, p-toluenesulfonate, L-
L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate
Valine, benzyl ester, p-toluenesulfonate
L-Valine benzyl ester toluenesulfonate
L-Valine benzyl ester p-toluenesulfonate
Valine benzyl ester tosylate
L-Valine benzyl ester tosylate
Identifiers:
SMILES:
CC(C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
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
Key Properties
Melting Point
158-160 °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 | 379.48 g/mol | CAS Common Chemistry |
| 379.47800000000007 g/mol | RDKit | |
| 379.14534389999994 g/mol | RDKit | |
| 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 |
| LogP | 2.9548200000000007 | RDKit |
| Molar Refractivity | 100.04500000000006 | RDKit |
