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O-[[(2-Bromophenyl)Methoxy]Carbonyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine
CAS: 47689-67-8 | C22H24BrNO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
47689-67-8
Molecular Formula:
C22H24BrNO7
Molecular Mass:
494.34 g/mol
Names and Synonyms:
O-[[(2-Bromophenyl)Methoxy]Carbonyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Tyrosine
L-Tyrosine, O-[[(2-bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-
L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, (2-bromophenyl)methyl carbonate (ester)
O-[[(2-Bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine
N-(tert-Butoxycarbonyl)-O-(2-bromobenzyloxycarbonyl)-L-tyrosine
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.34 g/mol | CAS Common Chemistry |
| 494.33800000000014 g/mol | RDKit | |
| 493.073614208 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 |
| LogP | 4.889500000000004 | RDKit |
| Molar Refractivity | 117.42660000000006 | RDKit |
