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D-Lysine, N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 76477-42-4 | C31H51N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76477-42-4
Molecular Formula:
C31H51N3O6
Molecular Mass:
561.76 g/mol
Names and Synonyms:
D-Lysine, N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)
Identifiers:
SMILES:
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(O)=N[C@H](CCCCN=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)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-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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6
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.76 g/mol | CAS Common Chemistry |
| 561.7640000000004 g/mol | RDKit | |
| 561.3777863519999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)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-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQERJWRZLXZNIO-XFULWGLBSA-N | CAS Common Chemistry |
| Name | D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(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 |
| Molar Refractivity | 159.22009999999975 | RDKit |
