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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 Mass:
131.13 g/mol
Names and Synonyms:
N-Acetylalanine
Alanine, N-acetyl-
Alanine, N-acetyl-, DL-
N-Acetylalanine
N-Acetyl-DL-alanine
Acetyl-DL-alanine
2-Acetamidopropionic acid
2-(Acetylamino)propanoic acid
NSC 43118
2-Acetamidopropanoic acid
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)
Key Properties
Melting Point
136-137 °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 | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| 131.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KTHDTJVBEPMMGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | N-Acetylalanine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.43589999999999984 | RDKit |
| Molar Refractivity | 32.83559999999999 | RDKit |
