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L-Aspartic Acid
CAS: 6899-03-2 | C4H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6899-03-2
Molecular Formula:
C4H7NO4
Molecular Mass:
133.10 g/mol
Names and Synonyms:
L-Aspartic Acid
L-Aspartic acid
Aspartic acid, L-
L-Aminosuccinic acid
Asparagic acid
Asparaginic acid
Butanedioic acid, amino-, (S)-
Aspartic acid
L-Asparaginic acid
(S)-Aspartic acid
L-Asparagic acid
L-(+)-Aspartic acid
(S)-Aminobutanedioic acid
(+)-Aspartic acid
H-Asp-OH
NSC 3973
NSC 79553
(S)-2-Aminobutanedioic acid
(+)-L-Aspartic acid
Identifiers:
SMILES:
N[C@@H](CC(=O)O)C(=O)O
InChI:
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Key Properties
Melting Point
270-271 °C
CAS Common Chemistry
Density
1.66 g/cm³
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 | 133.10 g/mol | CAS Common Chemistry |
| 133.10299999999998 g/mol | RDKit | |
| 133.037507704 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.661 g/cm3 @ Temp: 12.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 270-271 °C | CAS Common Chemistry |
| Name | L-Aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| LogP | -1.127 | RDKit |
| Molar Refractivity | 27.863999999999997 | RDKit |
