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Molecule
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
Identifiers
CAS Registry Number
6899-03-2
SMILES
N[C@@H](CC(=O)O)C(=O)O
InChI Key
CKLJMWTZIZZHCS-REOHCLBHSA-N
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
Names and Synonyms
- L-Aspartic Acid Common Name
- L-Aspartic acid Synonym
- Aspartic acid, L- Synonym
- L-Aminosuccinic acid Synonym
- Asparagic acid Synonym
- Asparaginic acid Synonym
- Butanedioic acid, amino-, (S)- Synonym
- Aspartic acid Synonym
- L-Asparaginic acid Synonym
- (S)-Aspartic acid Synonym
- L-Asparagic acid Synonym
- L-(+)-Aspartic acid Synonym
- (S)-Aminobutanedioic acid Synonym
- (+)-Aspartic acid Synonym
- H-Asp-OH Synonym
- NSC 3973 Synonym
- NSC 79553 Synonym
- (S)-2-Aminobutanedioic acid Synonym
- (+)-L-Aspartic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.10 g/mol | CAS Common Chemistry |
| 133.10299999999998 g/mol | RDKit | |
| 133.103 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.661 g/cm3 @ 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 |
| 100.62 Ų | RDKit | |
| LogP | -1.127 | RDKit |
| Molar Refractivity | 27.863999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| 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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Quick conversion
MW = 133.10 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO4.
