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Molecule
L-Tyrosine Ethyl Ester
CAS: 949-67-7 · C11H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 949-67-7
- Molecular Formula
- C11H15NO3
- Molecular Mass
- 209.24 g/mol
Identifiers
CAS Registry Number
949-67-7
SMILES
CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
InChI Key
SBBWEQLNKVHYCX-JTQLQIEISA-N
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
Names and Synonyms
- L-Tyrosine Ethyl Ester Common Name
- L-Tyrosine, ethyl ester Synonym
- Tyrosine, ethyl ester, L- Synonym
- L-Tyrosine ethyl ester Synonym
- (S)-Tyrosine ethyl ester Synonym
- Ethyl L-tyrosinate Synonym
- NSC 519993 Synonym
- Ethyl (S)-2-amino-3-(4-hydroxyphenyl)propionate Synonym
- Ethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.24 g/mol | CAS Common Chemistry |
| 209.24500000000003 g/mol | RDKit | |
| 209.245 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 209.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 209.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO3.
