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Molecule
N-Formyl-L-Aspartic Acid
CAS: 19427-28-2 · C5H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19427-28-2
- Molecular Formula
- C5H7NO5
- Molecular Mass
- 161.11 g/mol
Identifiers
CAS Registry Number
19427-28-2
SMILES
O=C(O)C[C@H](N=CO)C(=O)O
InChI Key
MQUUQXIFCBBFDP-VKHMYHEASA-N
InChI
InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
Names and Synonyms
- N-Formyl-L-Aspartic Acid Common Name
- L-Aspartic acid, N-formyl- Synonym
- Aspartic acid, N-formyl-, L- Synonym
- N-Formyl-L-aspartic acid Synonym
- N-Formylaspartic acid Synonym
- (2S)-2-Formamidobutanedioic acid Synonym
- (S)-2-Formamidosuccinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.11 g/mol | CAS Common Chemistry |
| 161.113 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 127.5-128 °C | CAS Common Chemistry |
| Name | N-Formyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.4994000000000001 | RDKit |
| -0.4994 | RDKit | |
| -0.51 | chempirical lib | |
| Molar Refractivity | 34.79739999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 161.032422324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 161.11 g/mol. Edit any field — others recompute live.
