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Molecule
N6-[(1,1-Dimethylethoxy)Carbonyl]-N2-[(Phenylmethoxy)Carbonyl]-L-Lysine
CAS: 2389-60-8 · C19H28N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2389-60-8
- Molecular Formula
- C19H28N2O6
- Molecular Mass
- 380.44 g/mol
Identifiers
CAS Registry Number
2389-60-8
SMILES
CC(C)(C)OC(O)=NCCCC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
DYSBKEOCHROEGX-HNNXBMFYSA-N
InChI
InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1
Names and Synonyms
- N6-[(1,1-Dimethylethoxy)Carbonyl]-N2-[(Phenylmethoxy)Carbonyl]-L-Lysine Systematic Name
- L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]- Synonym
- Lysine, N2,N6-dicarboxy-, N2-benzyl N6-tert-butyl ester, L- Synonym
- N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine Synonym
- Nε-[(tert-Butoxy)carbonyl]-Nα--[(benzyloxy)carbonyl]-L-lysine Synonym
- N2-Benzyloxycarbonyl-N6-tert-butoxycarbonyl-L-lysine Synonym
- Z-Lys(Boc)-OH Synonym
- Cbz-Lys(Boc)-OH Synonym
- NSC 164047 Synonym
- (S)-2-(Benzyloxycarbonylamino)-6-(tert-butoxycarbonylamino)hexanoic acid Synonym
- N-α-Benzyloxycarbonyl-N-ε-tert-butoxycarbonyl-L-lysine Synonym
- Cbz-L-Lys(Boc)-OH Synonym
- (2S)-6-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.44 g/mol | CAS Common Chemistry |
| 380.4410000000001 g/mol | RDKit | |
| 380.441 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCCNC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYSBKEOCHROEGX-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 3.469800000000002 | RDKit |
| 3.4698 | RDKit | |
| Molar Refractivity | 102.33840000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 380.19473661599994 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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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 = 380.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28N2O6.
