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Molecule
N6-[[(2-Chlorophenyl)Methoxy]Carbonyl]-N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine
CAS: 54613-99-9 · C19H27ClN2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54613-99-9
- Molecular Formula
- C19H27ClN2O6
- Molecular Mass
- 414.89 g/mol
Identifiers
CAS Registry Number
54613-99-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CCCCN=C(O)OCc1ccccc1Cl)C(=O)O
InChI Key
ATUMDPHEFWGCJF-HNNXBMFYSA-N
InChI
InChI=1S/C19H27ClN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
Names and Synonyms
- N6-[[(2-Chlorophenyl)Methoxy]Carbonyl]-N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine Systematic Name
- L-Lysine, N6-[[(2-chlorophenyl)methoxy]carbonyl]-N2-[(1,1-dimethylethoxy)carbonyl]- Synonym
- N6-[[(2-Chlorophenyl)methoxy]carbonyl]-N2-[(1,1-dimethylethoxy)carbonyl]-L-lysine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.89 g/mol | CAS Common Chemistry |
| 414.8860000000001 g/mol | RDKit | |
| 414.886 g/mol | RDKit | |
| 414.883 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1Cl)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H27ClN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATUMDPHEFWGCJF-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N6-[[(2-Chlorophenyl)methoxy]carbonyl]-N2-[(1,1-dimethylethoxy)carbonyl]-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| 120.94 Ų | RDKit | |
| LogP | 4.123200000000002 | RDKit |
| 4.1232 | RDKit | |
| Molar Refractivity | 107.34840000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 414.15576426399997 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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| 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 = 414.89 g/mol. Edit any field — others recompute live.
