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Molecule
O-Benzyl-L-Tyrosine
CAS: 16652-64-5 · C16H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16652-64-5
- Molecular Formula
- C16H17NO3
- Molecular Mass
- 271.32 g/mol
Identifiers
CAS Registry Number
16652-64-5
SMILES
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI Key
KAFHLONDOVSENM-HNNXBMFYSA-N
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
Names and Synonyms
- O-Benzyl-L-Tyrosine Common Name
- L-Tyrosine, O-(phenylmethyl)- Synonym
- Alanine, 3-[p-(benzyloxy)phenyl]-, L- Synonym
- O-(Phenylmethyl)-L-tyrosine Synonym
- O-Benzyltyrosine Synonym
- O-Benzyl-L-tyrosine Synonym
- Tyrosine benzyl ether Synonym
- NSC 163630 Synonym
- (S)-2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid Synonym
- (2S)-2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid Synonym
- (2S)-2-Amino-3-(4-phenylmethoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.32 g/mol | CAS Common Chemistry |
| 271.316 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 |
| 2.33 | chempirical lib | |
| Molar Refractivity | 76.53120000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 271.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 271.32 g/mol. Edit any field — others recompute live.
