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Carbamoyl Aspartic Acid
CAS: 923-37-5 | C5H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
923-37-5
Molecular Formula:
C5H8N2O5
Molecular Mass:
176.13 g/mol
Names and Synonyms:
Carbamoyl Aspartic Acid
Aspartic acid, N-(aminocarbonyl)-
Aspartic acid, N-carbamoyl-, DL-
DL-Aspartic acid, N-(aminocarbonyl)-
Aspartic acid, N-carbamoyl-
N-(Aminocarbonyl)aspartic acid
DL-2-Ureidobutanedioic acid
Carbamyl-DL-aspartic acid
Ureidosuccinic acid
N-Carbamoyl-DL-aspartic acid
NSC 120033
2-Ureidosuccinic acid
2-(Carbamoylamino)butanedioic acid
Identifiers:
SMILES:
N=C(O)NC(CC(=O)O)C(=O)O
InChI:
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
Key Properties
Melting Point
178-180 °C
CAS Common Chemistry
Density
1.65 g/cm³
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 | 176.13 g/mol | CAS Common Chemistry |
| 176.128 g/mol | RDKit | |
| 176.043321356 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.65 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbamoyl_aspartic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HLKXYZVTANABHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | Ureidosuccinic acid | CAS Common Chemistry |
| Carbamoyl aspartic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.71 Ų | RDKit |
| LogP | -1.0033300000000003 | RDKit |
| Molar Refractivity | 37.1678 | RDKit |
