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L-Tyrosine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 53587-11-4 | C23H25NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53587-11-4
Molecular Formula:
C23H25NO6S
Molecular Mass:
443.52 g/mol
Names and Synonyms:
L-Tyrosine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (salt)
Tyrosine benzyl ester tosylate (salt)
Tyrosine benzyl ester tosylate
(S)-Tyrosine benzyl ester tosylate
L-Tyrosine benzyl ester 4-methylbenzenesulfonate
L-Tyrosine benzyl ester p-toluenesulfonate
Benzyl L-tyrosinate tosylate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
Key Properties
Melting Point
179-180.5 °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 | 443.52 g/mol | CAS Common Chemistry |
| 443.5210000000002 g/mol | RDKit | |
| 443.14025852 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)CC2=CC=C(O)C=C2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJGVHBLZZQDFFM-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 179-180.5 °C | CAS Common Chemistry |
| Name | L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.92 Ų | RDKit |
| LogP | 3.2471200000000024 | RDKit |
| Molar Refractivity | 117.01780000000002 | RDKit |
