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N-Acetyl-L-Tyrosine Ethyl Ester
CAS: 840-97-1 | C13H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
840-97-1
Molecular Formula:
C13H17NO4
Molecular Mass:
251.28 g/mol
Names and Synonyms:
N-Acetyl-L-Tyrosine Ethyl Ester
L-Tyrosine, N-acetyl-, ethyl ester
Tyrosine, N-acetyl-, ethyl ester, L-
N-Acetyl-L-tyrosine ethyl ester
Acetyltyrosine ethyl ester
Ethyl N-acetyl-L-tyrosinate
Acetyl-L-tyrosine ethyl ester
N-Acetyltyrosine ethyl ester
Ethyl acetyltyrosinate
(S)-N-Acetyltyrosine ethyl ester
ATEE
NSC 64725
NSC 87506
Ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
Identifiers:
SMILES:
CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O
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
Key Properties
Melting Point
96-97 °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 | 251.28 g/mol | CAS Common Chemistry |
| 251.282 g/mol | RDKit | |
| 251.115758024 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 |
| Molar Refractivity | 67.96960000000004 | RDKit |
