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Molecule
L-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 2389-48-2 · C12H25ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2389-48-2
- Molecular Formula
- C12H25ClN2O4
- Molecular Mass
- 296.80 g/mol
Identifiers
CAS Registry Number
2389-48-2
SMILES
COC(=O)[C@@H](N)CCCCN=C(O)OC(C)(C)C.Cl
InChI Key
NANRHOPPXCBHGI-FVGYRXGTSA-N
InChI
InChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1
Names and Synonyms
- L-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, methyl ester, hydrochloride (1:1) Synonym
- Lysine, N6-carboxy-, N-tert-butyl methyl ester, monohydrochloride, L- Synonym
- L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, methyl ester, monohydrochloride Synonym
- Nε-tert-Butoxycarbonyllysine methyl ester hydrochloride Synonym
- Nε-BOC-L-lysine methyl ester hydrochloride Synonym
- Methyl (2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.80 g/mol | CAS Common Chemistry |
| 296.795 g/mol | RDKit | |
| 296.792 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)NCCCCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NANRHOPPXCBHGI-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.14000000000001 Ų | RDKit |
| 94.14 Ų | RDKit | |
| LogP | 1.8078999999999996 | RDKit |
| 1.8079 | RDKit | |
| Molar Refractivity | 76.85920000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 296.15028496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 296.80 g/mol. Edit any field — others recompute live.
