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Molecule
O-[(2,6-Dichlorophenyl)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine
CAS: 40298-71-3 · C21H23Cl2NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40298-71-3
- Molecular Formula
- C21H23Cl2NO5
- Molecular Mass
- 440.32 g/mol
Identifiers
CAS Registry Number
40298-71-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChI Key
DODHIGHXRDNRPP-SFHVURJKSA-N
InChI
InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
Names and Synonyms
- O-[(2,6-Dichlorophenyl)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine Synonym
- L-Tyrosine, O-[(2,6-dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine Synonym
- N-(tert-Butoxycarbonyl)-O-(2,6-dichlorobenzyl)-L-tyrosine Synonym
- NSC 334369 Synonym
- N-[(tert-Butoxy)carbonyl]-O-[(2,6-dichlorophenyl)methyl]-L-tyrosine Synonym
- (2S)-3-[4-[(2,6-Dichlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.32 g/mol | CAS Common Chemistry |
| 440.3230000000001 g/mol | RDKit | |
| 440.323 g/mol | RDKit | |
| 440.317 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC=2C(Cl)=CC=CC2Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DODHIGHXRDNRPP-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 5.297200000000005 | RDKit |
| 5.2972 | RDKit | |
| Molar Refractivity | 113.26560000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 439.09532819599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 440.32 g/mol. Edit any field — others recompute live.
