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Molecule
N2,N6-Bis[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine 4-Nitrophenyl Ester
CAS: 2592-19-0 · C22H33N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2592-19-0
- Molecular Formula
- C22H33N3O8
- Molecular Mass
- 467.52 g/mol
Identifiers
CAS Registry Number
2592-19-0
SMILES
CC(C)(C)OC(O)=NCCCC[C@H](N=C(O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
LYUXBTAUKJETMS-KRWDZBQOSA-N
InChI
InChI=1S/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1
Names and Synonyms
- N2,N6-Bis[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine 4-Nitrophenyl Ester Synonym
- L-Lysine, N2,N6-bis[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Lysine, N2,N6-dicarboxy-, N2,N6-di-tert-butyl p-nitrophenyl ester, L- Synonym
- Lysine, N2,N6-dicarboxy-, N2,N6-di-tert-butyl p-nitrophenyl ester Synonym
- N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester Synonym
- Nα,Nε-DiBoc-L-lysine p-nitrophenol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 467.52 g/mol | CAS Common Chemistry |
| 467.51900000000023 g/mol | RDKit | |
| 467.519 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)OC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYUXBTAUKJETMS-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 153.08 Ų | RDKit |
| 148.24 Ų | chempirical lib | |
| LogP | 4.497300000000004 | RDKit |
| 4.4973 | RDKit | |
| Molar Refractivity | 123.04100000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 467.22676501599994 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 |
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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 = 467.52 g/mol. Edit any field — others recompute live.
