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O-Benzyl-L-Tyrosine
CAS: 16652-64-5 | C16H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16652-64-5
Molecular Formula:
C16H17NO3
Molecular Mass:
271.32 g/mol
Names and Synonyms:
O-Benzyl-L-Tyrosine
L-Tyrosine, O-(phenylmethyl)-
Alanine, 3-[p-(benzyloxy)phenyl]-, L-
O-(Phenylmethyl)-L-tyrosine
O-Benzyltyrosine
O-Benzyl-L-tyrosine
Tyrosine benzyl ether
NSC 163630
(S)-2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid
(2S)-2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid
(2S)-2-Amino-3-(4-phenylmethoxyphenyl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI:
InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
Key Properties
Melting Point
223 °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 | 271.32 g/mol | CAS Common Chemistry |
| 271.316 g/mol | RDKit | |
| 271.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KAFHLONDOVSENM-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | O-Benzyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 2.22 | RDKit |
| Molar Refractivity | 76.53120000000004 | RDKit |
