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Molecule
L-Lysine, N2,N6-Bis[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 15098-69-8 · C28H53N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15098-69-8
- Molecular Formula
- C28H53N3O6
- Molecular Mass
- 527.75 g/mol
Identifiers
CAS Registry Number
15098-69-8
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(O)=NCCCC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
HRLHJTYAMCGERD-MERQFXBCSA-N
InChI
InChI=1S/C16H30N2O6.C12H23N/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t11-;/m0./s1
Names and Synonyms
- L-Lysine, N2,N6-Bis[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Lysine, N2,N6-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Lysine, N2,N6-dicarboxy-, N2,N6-di-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.75 g/mol | CAS Common Chemistry |
| 527.7470000000004 g/mol | RDKit | |
| 527.747 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H30N2O6.C12H23N/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRLHJTYAMCGERD-MERQFXBCSA-N | CAS Common Chemistry |
| Name | L-Lysine, N2,N6-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.97 Ų | RDKit |
| LogP | 6.309500000000006 | RDKit |
| 6.3095 | RDKit | |
| Molar Refractivity | 148.8270999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8929 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 527.3934364159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 527.75 g/mol. Edit any field — others recompute live.
