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L-Tyrosine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 16879-90-6 | C33H48N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16879-90-6
Molecular Formula:
C33H48N2O5
Molecular Mass:
552.76 g/mol
Names and Synonyms:
L-Tyrosine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)
Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine (1:1), L-
Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine
Identifiers:
SMILES:
C1CCC(NC2CCCCC2)CC1.CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCc2ccccc2)C(=O)O)cc1
InChI:
InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/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 | 552.76 g/mol | CAS Common Chemistry |
| 552.7560000000003 g/mol | RDKit | |
| 552.356322636 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC2=CC=C(OC(C)(C)C)C=C2.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDNJRKLIHBJXIR-FERBBOLQSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| LogP | 7.231800000000008 | RDKit |
| Molar Refractivity | 160.1272999999997 | RDKit |
