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Asparagine
CAS: 70-47-3 | C4H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-47-3
Molecular Formula:
C4H8N2O3
Molecular Mass:
132.12 g/mol
Names and Synonyms:
Asparagine
L-Asparagine
Asparagine, L-
Agedoite
Altheine
α-Aminosuccinamic acid
L-β-Asparagine
Asparagine acid
Asparamide
Aspartamic acid
Aspartic acid amide
Aspartic acid β-amide
Asparagine
Butanoic acid, 2,4-diamino-4-oxo-, (S)-
(-)-Asparagine
Asn
(S)-2,4-Diamino-4-oxobutanoic acid
l-Asparagine
(S)-Asparagine
L-2,4-Diamino-4-oxobutanoic acid
L-Aspartamine
Crystal VI
NSC 82391
(2S)-2-Amino-3-carbamoylpropanoic acid
(2S)-4-Amino-2-azaniumyl-4-oxobutanoate
Identifiers:
SMILES:
N=C(O)C[C@H](N)C(=O)O
InChI:
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Key Properties
Melting Point
234-235 °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 | 132.12 g/mol | CAS Common Chemistry |
| 132.119 g/mol | RDKit | |
| 132.053492116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Asparagine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 234-235 °C | CAS Common Chemistry |
| Name | (-)-Asparagine | CAS Common Chemistry |
| Asparagine | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.39999999999999 Ų | RDKit |
| LogP | -0.6763299999999999 | RDKit |
| Molar Refractivity | 30.5837 | RDKit |
