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N-Benzoyl-L-Tyrosine Ethyl Ester
CAS: 3483-82-7 | C18H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3483-82-7
Molecular Formula:
C18H19NO4
Molecular Mass:
313.35 g/mol
Names and Synonyms:
N-Benzoyl-L-Tyrosine Ethyl Ester
L-Tyrosine, N-benzoyl-, ethyl ester
Tyrosine, N-benzoyl-, ethyl ester, L-
N-Benzoyl-L-tyrosine ethyl ester
Ethyl N-benzoyl-L-tyrosinate
Ethyl benzoyltyrosinate
Benzoyltyrosine ethyl ester
N-Benzoyltyrosine ethyl ester
NSC 75895
Identifiers:
SMILES:
CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1
InChI:
InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
Key Properties
Melting Point
122-123 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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 | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| 313.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(NC(=O)C=1C=CC=CC1)CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRLROPAFMUDDRC-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-tyrosine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.871200000000001 | RDKit |
| Molar Refractivity | 87.83960000000005 | RDKit |
