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2-(Acetylamino)Butanoic Acid
CAS: 7211-57-6 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7211-57-6
Molecular Formula:
C6H11NO3
Molecular Weight:
145.158 g/mol
Names and Synonyms:
2-(Acetylamino)Butanoic Acid
Butanoic acid, 2-(acetylamino)-
Butyric acid, 2-acetamido-
2-(Acetylamino)butanoic acid
N-Acetyl-α-aminobutyric acid
2-Acetamidobutyric acid
N-Acetyl-DL-α-aminobutyric acid
N-Acetyl-2-ethylglycine
NSC 205007
N-Acetyl-DL-2-aminobutyric acid
2-Acetamidobutanoic acid
Identifiers:
SMILES:
CCC(N=C(C)O)C(=O)O
InChI:
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
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 | 145.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 0.8260000000000001 | RDKit |
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC(C(=O)O)CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WZVZUKROCHDMDT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-180 °C None | Legacy Database |
| cas-name | 2-(Acetylamino)butanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.45259999999998 | RDKit |
