Back to Search
N-Acetylalanine
CAS: 1115-69-1 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-69-1
Molecular Formula:
C5H9NO3
Molecular Weight:
131.131 g/mol
Names and Synonyms:
N-Acetylalanine
2-Acetamidopropanoic acid
NSC 43118
2-(Acetylamino)propanoic acid
2-Acetamidopropionic acid
Acetyl-DL-alanine
N-Acetyl-DL-alanine
N-Acetylalanine
Alanine, N-acetyl-, DL-
Alanine, N-acetyl-
Identifiers:
SMILES:
CC(O)=NC(C)C(=O)O
InChI:
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.43589999999999984 | RDKit |
| molecular_mass | 131.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC(=O)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KTHDTJVBEPMMGL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136-137 °C None | Legacy Database |
| cas-name | N-Acetylalanine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.83559999999999 | RDKit |
