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Molecule
Boc-L-Tyrosine
CAS: 3978-80-1 · C14H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3978-80-1
- Molecular Formula
- C14H19NO5
- Molecular Mass
- 281.31 g/mol
Identifiers
CAS Registry Number
3978-80-1
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI Key
CNBUSIJNWNXLQQ-NSHDSACASA-N
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
Names and Synonyms
- Boc-L-Tyrosine Synonym
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Tyrosine, N-carboxy-, N-tert-butyl ester, L- Synonym
- Tyrosine, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-tyrosine Synonym
- N-tert-Butoxycarbonyl-L-tyrosine Synonym
- N-(tert-Butoxycarbonyl)tyrosine Synonym
- N-(tert-Butyloxycarbonyl)-L-tyrosine Synonym
- BOC-L-tyrosine Synonym
- tert-Butoxycarbonyl-L-tyrosine Synonym
- N-Boc-L-tyrosine Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid Synonym
- NSC 334307 Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid Synonym
- (2S)-3-(4-Hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.31 g/mol | CAS Common Chemistry |
| 281.308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CNBUSIJNWNXLQQ-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | BOC-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 2.117 | RDKit |
| 1.98 | chempirical lib | |
| Molar Refractivity | 74.13640000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 281.12632270800003 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 281.31 g/mol. Edit any field — others recompute live.
