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Molecule
L-Tyrosine 1,1-Dimethylethyl Ester
CAS: 16874-12-7 · C13H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16874-12-7
- Molecular Formula
- C13H19NO3
- Molecular Mass
- 237.30 g/mol
Identifiers
CAS Registry Number
16874-12-7
SMILES
CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChI Key
DIGHFXIWRPMGSA-NSHDSACASA-N
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
Names and Synonyms
- L-Tyrosine 1,1-Dimethylethyl Ester Systematic Name
- L-Tyrosine, 1,1-dimethylethyl ester Synonym
- Tyrosine, tert-butyl ester, L- Synonym
- Tyrosine, tert-butyl ester Synonym
- L-Tyrosine 1,1-dimethylethyl ester Synonym
- tert-Butyl L-tyrosinate Synonym
- L-Tyrosine tert-butyl ester Synonym
- (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester Synonym
- tert-Butyl (S)-2-amino-3-(4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | L-Tyrosine 1,1-dimethylethyl ester | CAS Common Chemistry |
| Molecular Mass | 237.30 g/mol | CAS Common Chemistry |
| 237.29899999999998 g/mol | RDKit | |
| 237.299 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIGHFXIWRPMGSA-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 1.6036999999999997 | RDKit |
| 1.6037 | RDKit | |
| Molar Refractivity | 65.63120000000004 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...
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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.
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.
