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N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Asparagine 4-Nitrophenyl Ester
CAS: 4587-33-1 | C15H19N3O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4587-33-1
Molecular Formula:
C15H19N3O7
Molecular Mass:
353.33 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Asparagine 4-Nitrophenyl Ester
L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
Asparagine, N2-carboxy-, N-tert-butyl p-nitrophenyl ester
N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester
p-Nitrophenyl Nα-tert-butoxycarbonyl-L-asparagine
N2-tert-Butyloxycarbonyl-L-asparagine p-nitrophenyl ester
N-(tert-Butoxycarbonyl)-L-asparagine p-nitrophenyl ester
N2-tert-Butoxycarbonyl-L-asparagine p-nitrophenyl ester
N-BOC-L-asparagine p-nitrophenyl ester
N-tert-Butoxycarbonylasparagine 4-nitrophenyl ester
(4-Nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Asparagine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L-
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1
Key Properties
Melting Point
180 °C
CAS Common Chemistry
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 | 353.33 g/mol | CAS Common Chemistry |
| 353.3310000000001 g/mol | RDKit | |
| 353.122299948 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAPXDJMULQXGDD-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.34 Ų | RDKit |
| LogP | 2.52327 | RDKit |
| Molar Refractivity | 88.39370000000004 | RDKit |
