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L-Asparagine, 1,1-Dimethylethyl Ester
CAS: 25456-86-4 | C8H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25456-86-4
Molecular Formula:
C8H16N2O3
Molecular Mass:
188.23 g/mol
Names and Synonyms:
L-Asparagine, 1,1-Dimethylethyl Ester
L-Asparagine, 1,1-dimethylethyl ester
Asparagine, tert-butyl ester, L-
L-Asparagine tert-butyl ester
Asparagine tert-butyl ester
NSC 186917
tert-Butyl (S)-2,4-diamino-4-oxobutanoate
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H](N)CC(=N)O
InChI:
InChI=1S/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/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 | 188.23 g/mol | CAS Common Chemistry |
| 188.22699999999998 g/mol | RDKit | |
| 188.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C(N)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VLLGKVRQXXHELH-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | L-Asparagine, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.4 Ų | RDKit |
| LogP | 0.5807699999999999 | RDKit |
| Molar Refractivity | 48.79290000000002 | RDKit |
