Back to Search
N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamine 4-Nitrophenyl Ester
CAS: 15387-45-8 | C16H21N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15387-45-8
Molecular Formula:
C16H21N3O7
Molecular Mass:
367.36 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamine 4-Nitrophenyl Ester
L-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
Glutamine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L-
N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester
N2-(tert-Butyloxycarbonyl)-L-glutamine p-nitrophenyl ester
N2-tert-Butoxycarbonyl-L-glutamine p-nitrophenyl ester
N-(tert-Butoxycarbonyl)-L-glutamine p-nitrophenyl ester
N-tert-Butoxycarbonylglutamine 4-nitrophenyl ester
L-Boc-glutamine p-nitrophenyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/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 | 367.36 g/mol | CAS Common Chemistry |
| 367.35800000000006 g/mol | RDKit | |
| 367.137950012 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJMMCTZLXOVMFB-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.34 Ų | RDKit |
| LogP | 2.9133700000000005 | RDKit |
| Molar Refractivity | 93.01070000000003 | RDKit |
