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Molecule
L-Aspartic Acid, N-[(1,1-Dimethylethoxy)Carbonyl]-, 4-(1,1-Dimethylethyl) Ester, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 1913-12-8 · C25H46N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1913-12-8
- Molecular Formula
- C25H46N2O6
- Molecular Mass
- 470.65 g/mol
Identifiers
CAS Registry Number
1913-12-8
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
OMYRDWOMNDCKEJ-QRPNPIFTSA-N
InChI
InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m0./s1
Names and Synonyms
- L-Aspartic Acid, N-[(1,1-Dimethylethoxy)Carbonyl]-, 4-(1,1-Dimethylethyl) Ester, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Aspartic acid, N-carboxy-, N,4-di-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Aspartic acid, N-carboxy-, N,4-di-tert-butyl ester, compd. with dicyclohexylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.65 g/mol | CAS Common Chemistry |
| 470.65100000000024 g/mol | RDKit | |
| 470.651 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)OC(C)(C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OMYRDWOMNDCKEJ-QRPNPIFTSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.45 Ų | RDKit |
| LogP | 5.141900000000004 | RDKit |
| 5.1419 | RDKit | |
| Molar Refractivity | 129.6693000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.88 | RDKit |
| Exact Mass | 470.33558719199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 470.65 g/mol. Edit any field — others recompute live.
