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Molecule
L-Asparagine, 1,1-Dimethylethyl Ester
CAS: 25456-86-4 · C8H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25456-86-4
- Molecular Formula
- C8H16N2O3
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
25456-86-4
SMILES
CC(C)(C)OC(=O)[C@@H](N)CC(=N)O
InChI Key
VLLGKVRQXXHELH-YFKPBYRVSA-N
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
Names and Synonyms
- L-Asparagine, 1,1-Dimethylethyl Ester Synonym
- L-Asparagine, 1,1-dimethylethyl ester Synonym
- Asparagine, tert-butyl ester, L- Synonym
- L-Asparagine tert-butyl ester Synonym
- Asparagine tert-butyl ester Synonym
- NSC 186917 Synonym
- tert-Butyl (S)-2,4-diamino-4-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22699999999998 g/mol | RDKit | |
| 188.227 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 |
| 0.5808 | RDKit | |
| Molar Refractivity | 48.79290000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 188.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O3.
