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L-Threonine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 16966-07-7 | C28H46N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16966-07-7
Molecular Formula:
C28H46N2O5
Molecular Mass:
490.69 g/mol
Names and Synonyms:
L-Threonine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)
Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, 2-benzyl ester, compd. with dicyclohexylamine (1:1), L-
Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-benzyl ester, compd, with dicyclohexylamine (1:1)
Identifiers:
SMILES:
C1CCC(NC2CCCCC2)CC1.C[C@@H](OC(C)(C)C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./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 | 490.69 g/mol | CAS Common Chemistry |
| 490.6850000000002 g/mol | RDKit | |
| 490.3406725719999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(OC(C)(C)C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STGGZKHUOOUVBV-YLAFAASESA-N | CAS Common Chemistry |
| Name | L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| LogP | 6.015400000000006 | RDKit |
| Molar Refractivity | 139.9003 | RDKit |
