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Molecule
O-Tert-Butyl-L-Tyrosine
CAS: 18822-59-8 · C13H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18822-59-8
- Molecular Formula
- C13H19NO3
- Molecular Mass
- 237.30 g/mol
Identifiers
CAS Registry Number
18822-59-8
SMILES
CC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChI Key
SNZIFNXFAFKRKT-NSHDSACASA-N
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
Names and Synonyms
- O-Tert-Butyl-L-Tyrosine Common Name
- L-Tyrosine, O-(1,1-dimethylethyl)- Synonym
- Alanine, 3-(p-tert-butoxyphenyl)-, L- Synonym
- O-(1,1-Dimethylethyl)-L-tyrosine Synonym
- O-tert-Butyltyrosine Synonym
- O-tert-Butyl-L-tyrosine Synonym
- Tyrosine tert-butyl ether Synonym
- (S)-2-Amino-3-(4-(tert-butoxy)phenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.30 g/mol | CAS Common Chemistry |
| 237.29899999999998 g/mol | RDKit | |
| 237.299 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 237.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 237.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO3.
