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Molecule
L-Isoleucine, N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 26699-00-3 · C26H42N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26699-00-3
- Molecular Formula
- C26H42N2O4
- Molecular Mass
- 446.63 g/mol
Identifiers
CAS Registry Number
26699-00-3
SMILES
C1CCC(NC2CCCCC2)CC1.CC[C@H](C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
QWMHUFMEYKIYPC-JGAZGGJJSA-N
InChI
InChI=1S/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10-,12-;/m0./s1
Names and Synonyms
- L-Isoleucine, N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Synonym
- L-Isoleucine, N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Isoleucine, N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Isoleucine, N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine Synonym
- L-Isoleucine, N-carboxy-, N-benzyl ester, dicyclohexylamine salt Synonym
- N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.63 g/mol | CAS Common Chemistry |
| 446.6320000000001 g/mol | RDKit | |
| 446.632 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(C)CC.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10-,12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWMHUFMEYKIYPC-JGAZGGJJSA-N | CAS Common Chemistry |
| Name | L-Isoleucine, N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.15000000000002 Ų | RDKit |
| 91.15 Ų | RDKit | |
| LogP | 5.857900000000005 | RDKit |
| 5.8579 | RDKit | |
| 6.35 | chempirical lib | |
| Molar Refractivity | 129.05530000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 446.3144578239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 446.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H42N2O4.
