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Valine N-Carboxyanhydride
CAS: 24601-74-9 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24601-74-9
Molecular Formula:
C6H9NO3
Molecular Weight:
143.14199999999997 g/mol
Names and Synonyms:
Valine N-Carboxyanhydride
2,5-Oxazolidinedione, 4-(1-methylethyl)-, (4S)-
2,5-Oxazolidinedione, 4-isopropyl-, L-
2,5-Oxazolidinedione, 4-(1-methylethyl)-, (S)-
(4S)-4-(1-Methylethyl)-2,5-oxazolidinedione
L-Valine-N-carboxy anhydride
Valine N-carboxyanhydride
N-Carboxy-L-valine anhydride
L-Valine N-carboxyanhydride
L-Valine-NCA
Identifiers:
SMILES:
CC(C)C1N=C(O)OC1=O
InChI:
InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9)
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 | 143.14199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.48179999999999995 | RDKit |
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C(N1)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XNCNNYXFGGTEMT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Valine N-carboxyanhydride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.78179999999998 | RDKit |
