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Molecule
L-Norleucine, N-[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 21947-32-0 · C23H44N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21947-32-0
- Molecular Formula
- C23H44N2O4
- Molecular Mass
- 412.62 g/mol
Identifiers
CAS Registry Number
21947-32-0
SMILES
C1CCC(NC2CCCCC2)CC1.CCCC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
BFEVJIUEBDZIJQ-WDBKTSHHSA-N
InChI
InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h11-13H,1-10H2;8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
Names and Synonyms
- L-Norleucine, N-[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Norleucine, N-[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Norleucine, N-carboxy-, N-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.62 g/mol | CAS Common Chemistry |
| 412.6150000000001 g/mol | RDKit | |
| 412.615 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCC.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h11-13H,1-10H2;8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t;8-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFEVJIUEBDZIJQ-WDBKTSHHSA-N | CAS Common Chemistry |
| Name | L-Norleucine, N-[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.15000000000002 Ų | RDKit |
| 91.15 Ų | RDKit | |
| LogP | 5.600300000000005 | RDKit |
| 5.6003 | RDKit | |
| Molar Refractivity | 118.73230000000011 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.913 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 412.3301078879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 412.62 g/mol. Edit any field — others recompute live.
