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Molecule
N-Acetyl-Dl-Tyrosine
CAS: 2901-77-1 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2901-77-1
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
2901-77-1
SMILES
CC(O)=NC(Cc1ccc(O)cc1)C(=O)O
InChI Key
CAHKINHBCWCHCF-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)
Names and Synonyms
- N-Acetyl-Dl-Tyrosine Common Name
- Tyrosine, N-acetyl- Synonym
- Tyrosine, N-acetyl-, DL- Synonym
- DL-Tyrosine, N-acetyl- Synonym
- N-Acetyltyrosine Synonym
- N-Acetyl-DL-tyrosine Synonym
- 2-Acetamido-3-(4-hydroxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999998 g/mol | RDKit | |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CAHKINHBCWCHCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | N-Acetyl-DL-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12000000000002 Ų | RDKit |
| 90.12 Ų | RDKit | |
| LogP | 1.3643 | RDKit |
| Molar Refractivity | 58.97240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
