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L-Tyrosine, O-(1,1-Dimethylethyl)-, Methyl Ester, Hydrochloride (1:1)
CAS: 51482-39-4 | C14H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51482-39-4
Molecular Formula:
C14H22ClNO3
Molecular Mass:
287.79 g/mol
Names and Synonyms:
L-Tyrosine, O-(1,1-Dimethylethyl)-, Methyl Ester, Hydrochloride (1:1)
L-Tyrosine, O-(1,1-dimethylethyl)-, methyl ester, hydrochloride (1:1)
L-Tyrosine, O-(1,1-dimethylethyl)-, methyl ester, hydrochloride
Methyl (S)-2-amino-3-(4-tert-butoxyphenyl)propanoate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.Cl
InChI:
InChI=1S/C14H21NO3.ClH/c1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h5-8,12H,9,15H2,1-4H3;1H/t12-;/m0./s1
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 | 287.79 g/mol | CAS Common Chemistry |
| 287.787 g/mol | RDKit | |
| 287.128821244 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(OC(C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO3.ClH/c1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h5-8,12H,9,15H2,1-4H3;1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAFVAMWJVIIMQK-YDALLXLXSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, O-(1,1-dimethylethyl)-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.55 Ų | RDKit |
| LogP | 2.3285000000000005 | RDKit |
| Molar Refractivity | 77.76640000000003 | RDKit |
