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Molecule
O-[[(2-Bromophenyl)Methoxy]Carbonyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine
CAS: 47689-67-8 · C22H24BrNO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 47689-67-8
- Molecular Formula
- C22H24BrNO7
- Molecular Mass
- 494.34 g/mol
Identifiers
CAS Registry Number
47689-67-8
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)O
InChI Key
UYWMYJQSTUVRHR-SFHVURJKSA-N
InChI
InChI=1S/C22H24BrNO7/c1-22(2,3)31-20(27)24-18(19(25)26)12-14-8-10-16(11-9-14)30-21(28)29-13-15-6-4-5-7-17(15)23/h4-11,18H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
Names and Synonyms
- O-[[(2-Bromophenyl)Methoxy]Carbonyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine Synonym
- L-Tyrosine, O-[[(2-bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, (2-bromophenyl)methyl carbonate (ester) Synonym
- O-[[(2-Bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine Synonym
- N-(tert-Butoxycarbonyl)-O-(2-bromobenzyloxycarbonyl)-L-tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.34 g/mol | CAS Common Chemistry |
| 494.33800000000014 g/mol | RDKit | |
| 494.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)CC(NC(=O)OC(C)(C)C)C(=O)O)OCC=2C=CC=CC2Br | CAS Common Chemistry |
| InChI | InChI=1S/C22H24BrNO7/c1-22(2,3)31-20(27)24-18(19(25)26)12-14-8-10-16(11-9-14)30-21(28)29-13-15-6-4-5-7-17(15)23/h4-11,18H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UYWMYJQSTUVRHR-SFHVURJKSA-N | CAS Common Chemistry |
| Name | O-[[(2-Bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.65000000000002 Ų | RDKit |
| 114.65 Ų | RDKit | |
| LogP | 4.889500000000004 | RDKit |
| 4.8895 | RDKit | |
| Molar Refractivity | 117.42660000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 493.073614208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 494.34 g/mol. Edit any field — others recompute live.
