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Molecule
N-Acetyl-L-Tyrosine Ethyl Ester
CAS: 840-97-1 · C13H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 840-97-1
- Molecular Formula
- C13H17NO4
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
840-97-1
SMILES
CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O
InChI Key
SKAWDTAMLOJQNK-LBPRGKRZSA-N
InChI
InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
Names and Synonyms
- N-Acetyl-L-Tyrosine Ethyl Ester Common Name
- L-Tyrosine, N-acetyl-, ethyl ester Synonym
- Tyrosine, N-acetyl-, ethyl ester, L- Synonym
- N-Acetyl-L-tyrosine ethyl ester Synonym
- Acetyltyrosine ethyl ester Synonym
- Ethyl N-acetyl-L-tyrosinate Synonym
- Acetyl-L-tyrosine ethyl ester Synonym
- N-Acetyltyrosine ethyl ester Synonym
- Ethyl acetyltyrosinate Synonym
- (S)-N-Acetyltyrosine ethyl ester Synonym
- ATEE Synonym
- NSC 64725 Synonym
- NSC 87506 Synonym
- Ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(NC(=O)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKAWDTAMLOJQNK-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-tyrosine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.8428 | RDKit |
| 1.88 | chempirical lib | |
| Molar Refractivity | 67.96960000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 251.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4.
