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O-Tert-Butyl-L-Tyrosine
CAS: 18822-59-8 | C13H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18822-59-8
Molecular Formula:
C13H19NO3
Molecular Mass:
237.30 g/mol
Names and Synonyms:
O-Tert-Butyl-L-Tyrosine
L-Tyrosine, O-(1,1-dimethylethyl)-
Alanine, 3-(p-tert-butoxyphenyl)-, L-
O-(1,1-Dimethylethyl)-L-tyrosine
O-tert-Butyltyrosine
O-tert-Butyl-L-tyrosine
Tyrosine tert-butyl ether
(S)-2-Amino-3-(4-(tert-butoxy)phenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChI:
InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
Key Properties
Melting Point
248-249.5 °C (decomp) @ Solvent: Water, Methanol
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 | 237.30 g/mol | CAS Common Chemistry |
| 237.29899999999998 g/mol | RDKit | |
| 237.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC(C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNZIFNXFAFKRKT-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 248-249.5 °C (decomp) @ Solvent: Water, Methanol | CAS Common Chemistry |
| Name | O-tert-Butyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 1.8183 | RDKit |
| Molar Refractivity | 66.13820000000004 | RDKit |
