Back to Search
S-Ampa
CAS: 83643-88-3 | C7H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83643-88-3
Molecular Formula:
C7H10N2O4
Molecular Mass:
186.17 g/mol
Names and Synonyms:
S-Ampa
4-Isoxazolepropanoic acid, α-amino-2,3-dihydro-5-methyl-3-oxo-, (αS)-
4-Isoxazolepropanoic acid, α-amino-2,3-dihydro-5-methyl-3-oxo-, (S)-
(αS)-α-Amino-2,3-dihydro-5-methyl-3-oxo-4-isoxazolepropanoic acid
L-AMPA
S-AMPA
(2S)-2-Amino-3-(5-methyl-3-oxo-4-isoxazolyl)propanoic acid
(2S)-2-Amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid
(2S)-2-Amino-3-(3-hydroxy-5-methyl-1,2-oxazol-4-yl)propanoic acid
Identifiers:
SMILES:
Cc1onc(O)c1C[C@H](N)C(=O)O
InChI:
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.17 g/mol | CAS Common Chemistry |
| 186.16699999999997 g/mol | RDKit | |
| 186.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C(=O)NOC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUDAMDVQRQNNHZ-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | S-AMPA | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.58 Ų | RDKit |
| LogP | -0.35698000000000013 | RDKit |
| Molar Refractivity | 42.22 | RDKit |
