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L-Phenylalanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 1738-78-9 | C23H25NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1738-78-9
Molecular Formula:
C23H25NO5S
Molecular Mass:
427.52 g/mol
Names and Synonyms:
L-Phenylalanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
Alanine, phenyl-, benzyl ester, p-toluenesulfonate, L-
L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate
Alanine, phenyl-, benzyl ester, p-toluenesulfonate
L-Phenylalanine benzyl ester p-toluenesulfonate
L-Phenylalanine benzyl ester tosylate
Benzyl L-phenylalaninate p-toluenesulfonate
L-Phenylalanine benzyl ester p-toluenesulfonic acid salt
Benzyl L-phenylalaninate tosylate
3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
Key Properties
Melting Point
170.5-171.5 °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 | 427.52 g/mol | CAS Common Chemistry |
| 427.52200000000016 g/mol | RDKit | |
| 427.14534389999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)CC=2C=CC=CC2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLZGBBIPWXUQST-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 170.5-171.5 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| LogP | 3.541520000000003 | RDKit |
| Molar Refractivity | 115.35300000000002 | RDKit |
