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N-[(1,1-Dimethylethoxy)Carbonyl]-O-Ethyl-L-Tyrosine
CAS: 76757-91-0 | C16H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76757-91-0
Molecular Formula:
C16H23NO5
Molecular Mass:
309.36 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-O-Ethyl-L-Tyrosine
L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-ethyl-
N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-L-tyrosine
(2S)-3-(4-Ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Identifiers:
SMILES:
CCOc1ccc(C[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
InChI:
InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
Key Properties
Melting Point
80-81 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 309.36 g/mol | CAS Common Chemistry |
| 309.36199999999997 g/mol | RDKit | |
| 309.15762283600003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NCLAAKQIHUIOIV-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 2.810100000000001 | RDKit |
| Molar Refractivity | 83.64060000000006 | RDKit |
