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N-Formyl-L-Aspartic Acid
CAS: 19427-28-2 | C5H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19427-28-2
Molecular Formula:
C5H7NO5
Molecular Mass:
161.11 g/mol
Names and Synonyms:
N-Formyl-L-Aspartic Acid
L-Aspartic acid, N-formyl-
Aspartic acid, N-formyl-, L-
N-Formyl-L-aspartic acid
N-Formylaspartic acid
(2S)-2-Formamidobutanedioic acid
(S)-2-Formamidosuccinic acid
Identifiers:
SMILES:
O=C(O)C[C@H](N=CO)C(=O)O
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
Key Properties
Melting Point
127.5-128 °C
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 | 161.11 g/mol | CAS Common Chemistry |
| 161.113 g/mol | RDKit | |
| 161.032422324 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 |
| LogP | -0.4994000000000001 | RDKit |
| Molar Refractivity | 34.79739999999999 | RDKit |
