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N-Acetyl-L-Alanine
CAS: 97-69-8 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-69-8
Molecular Formula:
C5H9NO3
Molecular Weight:
131.131 g/mol
Names and Synonyms:
N-Acetyl-L-Alanine
(2S)-2-Acetamidopropanoic acid
NSC 186892
(S)-(-)-N-Acetylalanine
(S)-N-Acetylalanine
L-N-Acetylalanine
Acetyl-L-alanine
N-Acetylalanine
N-Acetyl-(S)-alanine
Acetylalanine
N-Acetyl-L-alanine
Alanine, N-acetyl-, L-
L-Alanine, N-acetyl-
Identifiers:
SMILES:
CC(O)=N[C@@H](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)/t3-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | O=C(O)C(NC(=O)C)C None | Legacy Database |
| molecular_mass | 131.13 g/mol | Legacy Database |
| cas-boiling-point | 100-102 °C @ Press: 0.2 Torr 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)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=KTHDTJVBEPMMGL-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 120-122 °C None | Legacy Database |
| cas-name | N-Acetyl-L-alanine None | Legacy Database |
| LogP | 0.43589999999999984 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.83559999999999 | RDKit |
