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N-Acetyl-L-Tyrosine
CAS: 537-55-3 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-55-3
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
N-Acetyl-L-Tyrosine
L-Tyrosine, N-acetyl-
Tyrosine, N-acetyl-, L-
N-Acetyl-L-tyrosine
N-Acetyltyrosine
L-N-Acetyltyrosine
(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid
NSC 10853
(+)-(2S)-2-(Acetylamino)-3-(4-hydroxyphenyl)propanoic acid
Tyr-Excel
(2S)-2-Acetamido-3-(4-hydroxyphenyl)propanoic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
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)/t10-/m0/s1
Key Properties
Melting Point
151-153 °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 | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999998 g/mol | RDKit | |
| 223.084457896 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)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-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 |
| LogP | 1.3643 | RDKit |
| Molar Refractivity | 58.97240000000002 | RDKit |
