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Molecule
N-Acetylaspartic Acid
CAS: 2545-40-6 · C6H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2545-40-6
- Molecular Formula
- C6H9NO5
- Molecular Mass
- 175.14 g/mol
Identifiers
CAS Registry Number
2545-40-6
SMILES
CC(O)=NC(CC(=O)O)C(=O)O
InChI Key
OTCCIMWXFLJLIA-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- N-Acetylaspartic Acid Synonym
- Aspartic acid, N-acetyl- Synonym
- Aspartic acid, N-acetyl-, DL- Synonym
- N-Acetylaspartic acid Synonym
- N-acetyl-DL-aspartic acid Synonym
- NSC 128611 Synonym
- 2-Acetylamino-succinic acid Synonym
- 2-Acetamidosuccinic acid Synonym
- 2-Acetamidobutanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.14 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylaspartic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OTCCIMWXFLJLIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Acetylaspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.19000000000001 Ų | RDKit |
| 107.19 Ų | RDKit | |
| LogP | -0.10930000000000029 | RDKit |
| -0.1093 | RDKit | |
| -0.12 | chempirical lib | |
| Molar Refractivity | 39.4144 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 175.048072388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 175.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO5.
