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N-Acetyl-Dl-Serine
CAS: 97-14-3 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-14-3
Molecular Formula:
C5H9NO4
Molecular Weight:
147.13 g/mol
Names and Synonyms:
N-Acetyl-Dl-Serine
2-Acetamido-3-hydroxypropanoic acid
NSC 525646
N-Acetyl-DL-serine
N-Acetylserine
DL-Serine, N-acetyl-
Serine, N-acetyl-, DL-
Serine, N-acetyl-
Identifiers:
SMILES:
CC(O)=NC(CO)C(=O)O
InChI:
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC(=O)C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JJIHLJJYMXLCOY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131-132 °C None | Legacy Database |
| cas-name | N-Acetyl-DL-serine None | Legacy Database |
| LogP | -0.5916999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.053157768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 90.12000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.24739999999999 | RDKit |
