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Molecule
N-Acetyl-L-Aspartic Acid
CAS: 997-55-7 · C6H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 997-55-7
- Molecular Formula
- C6H9NO5
- Molecular Mass
- 175.14 g/mol
Identifiers
CAS Registry Number
997-55-7
SMILES
CC(O)=N[C@@H](CC(=O)O)C(=O)O
InChI Key
OTCCIMWXFLJLIA-BYPYZUCNSA-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)/t4-/m0/s1
Names and Synonyms
- N-Acetyl-L-Aspartic Acid Common Name
- L-Aspartic acid, N-acetyl- Synonym
- Aspartic acid, N-acetyl-, L- Synonym
- N-Acetyl-L-aspartic acid Synonym
- N-Acetylaspartic acid Synonym
- Acetylaspartic acid Synonym
- Acetyl-L-aspartic acid Synonym
- N-Acetyl-S-aspartic acid Synonym
- L-N-Acetylaspartic acid Synonym
- (2S)-2-Acetamidobutanedioic acid Synonym
- (S)-2-Acetamidosuccinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.14 g/mol | 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)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-aspartic 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 175.14 g/mol. Edit any field — others recompute live.
