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L-Tyrosine Ethyl Ester
CAS: 949-67-7 | C11H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
949-67-7
Molecular Formula:
C11H15NO3
Molecular Mass:
209.24 g/mol
Names and Synonyms:
L-Tyrosine Ethyl Ester
L-Tyrosine, ethyl ester
Tyrosine, ethyl ester, L-
L-Tyrosine ethyl ester
(S)-Tyrosine ethyl ester
Ethyl L-tyrosinate
NSC 519993
Ethyl (S)-2-amino-3-(4-hydroxyphenyl)propionate
Ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
InChI:
InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
Key Properties
Boiling Point
40 °C
CAS Common Chemistry
Melting Point
105 °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 | 209.24 g/mol | CAS Common Chemistry |
| 209.24500000000003 g/mol | RDKit | |
| 209.10519334 g/mol | RDKit | |
| Boiling Point | 40 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBBWEQLNKVHYCX-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | L-Tyrosine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.8251 | RDKit |
| Molar Refractivity | 56.419200000000025 | RDKit |
