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L-Aspartic Acid, N-[(Phenylmethoxy)Carbonyl]-, 4-(1,1-Dimethylethyl) Ester, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 23632-70-4 | C28H44N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23632-70-4
Molecular Formula:
C28H44N2O6
Molecular Mass:
504.67 g/mol
Names and Synonyms:
L-Aspartic Acid, N-[(Phenylmethoxy)Carbonyl]-, 4-(1,1-Dimethylethyl) Ester, Compd. With N-Cyclohexylcyclohexanamine (1:1)
L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)
Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, compd. with dicyclohexylamine (1:1), L-
Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, compd. with dicyclohexylamine
N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)
N-Benzyloxycarbonyl-L-aspartic acid β-tert-butyl ester, dicyclohexylamine salt
Identifiers:
SMILES:
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C16H21NO6.C12H23N/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);11-13H,1-10H2/t12-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.67 g/mol | CAS Common Chemistry |
| 504.66800000000023 g/mol | RDKit | |
| 504.31993712799994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(=O)OC(C)(C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO6.C12H23N/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);11-13H,1-10H2/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JEGXFHMMFLKBBW-YDALLXLXSA-N | CAS Common Chemistry |
| Name | L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.45 Ų | RDKit |
| LogP | 5.543600000000005 | RDKit |
| Molar Refractivity | 140.06229999999996 | RDKit |
