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Molecule
L-Tyrosine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 53587-11-4 · C23H25NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53587-11-4
- Molecular Formula
- C23H25NO6S
- Molecular Mass
- 443.52 g/mol
Identifiers
CAS Registry Number
53587-11-4
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChI Key
PJGVHBLZZQDFFM-RSAXXLAASA-N
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
Names and Synonyms
- L-Tyrosine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Synonym
- L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (salt) Synonym
- Tyrosine benzyl ester tosylate (salt) Synonym
- Tyrosine benzyl ester tosylate Synonym
- (S)-Tyrosine benzyl ester tosylate Synonym
- L-Tyrosine benzyl ester 4-methylbenzenesulfonate Synonym
- L-Tyrosine benzyl ester p-toluenesulfonate Synonym
- Benzyl L-tyrosinate tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.52 g/mol | CAS Common Chemistry |
| 443.5210000000002 g/mol | RDKit | |
| 443.521 g/mol | RDKit | |
| 443.514 g/mol | chempirical lib | |
| 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 |
| 3.2471 | RDKit | |
| Molar Refractivity | 117.01780000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 443.14025852 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
160
140
120
100
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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.
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MW = 443.52 g/mol. Edit any field — others recompute live.
