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O-Acetylserine
CAS: 5147-00-2 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5147-00-2
Molecular Formula:
C5H9NO4
Molecular Mass:
147.13 g/mol
Names and Synonyms:
O-Acetylserine
L-Serine, O-acetyl-
Serine, acetate (ester), L-
L-Serine, acetate (ester)
O-Acetyl-L-serine
O-Acetylserine
NSC 226230
(S)-3-Acetoxy-2-aminopropanoic acid
Identifiers:
SMILES:
CC(=O)OC[C@H](N)C(=O)O
InChI:
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Key Properties
Melting Point
151.5-151.8 °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 | 147.13 g/mol | CAS Common Chemistry |
| 147.13000000000002 g/mol | RDKit | |
| 147.053157768 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Acetylserine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 151.5-151.8 °C | CAS Common Chemistry |
| Name | O-Acetyl-L-serine | CAS Common Chemistry |
| O-Acetylserine | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | -1.0385999999999993 | RDKit |
| Molar Refractivity | 32.24419999999999 | RDKit |
