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Molecule
L-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-N2-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 2212-76-2 · C31H51N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2212-76-2
- Molecular Formula
- C31H51N3O6
- Molecular Mass
- 561.76 g/mol
Identifiers
CAS Registry Number
2212-76-2
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(O)=NCCCC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
VTDLJMATIHSOTR-RSAXXLAASA-N
InChI
InChI=1S/C19H28N2O6.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
Names and Synonyms
- L-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-N2-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Lysine, N2,N6-dicarboxy-, N2-benzyl N6-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Lysine, N2,N6-dicarboxy-, N2-benzyl N6-tert-butyl ester, compd. with dicyclohexylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.76 g/mol | CAS Common Chemistry |
| 561.7640000000004 g/mol | RDKit | |
| 561.764 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCCNC(=O)OC(C)(C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28N2O6.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTDLJMATIHSOTR-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.97 Ų | RDKit |
| LogP | 6.711200000000007 | RDKit |
| 6.7112 | RDKit | |
| 7.06 | chempirical lib | |
| Molar Refractivity | 159.22009999999975 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7097 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 561.3777863519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 561.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C31H51N3O6.
