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Molecule
Valine N-Carboxyanhydride
CAS: 24601-74-9 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24601-74-9
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
24601-74-9
SMILES
CC(C)C1N=C(O)OC1=O
InChI Key
XNCNNYXFGGTEMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9)
Names and Synonyms
- Valine N-Carboxyanhydride Synonym
- 2,5-Oxazolidinedione, 4-(1-methylethyl)-, (4S)- Synonym
- 2,5-Oxazolidinedione, 4-isopropyl-, L- Synonym
- 2,5-Oxazolidinedione, 4-(1-methylethyl)-, (S)- Synonym
- (4S)-4-(1-Methylethyl)-2,5-oxazolidinedione Synonym
- L-Valine-N-carboxy anhydride Synonym
- Valine N-carboxyanhydride Synonym
- N-Carboxy-L-valine anhydride Synonym
- L-Valine N-carboxyanhydride Synonym
- L-Valine-NCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.14199999999997 g/mol | RDKit | |
| 143.142 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XNCNNYXFGGTEMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Valine N-carboxyanhydride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89000000000001 Ų | RDKit |
| 58.89 Ų | RDKit | |
| LogP | 0.48179999999999995 | RDKit |
| 0.4818 | RDKit | |
| 0.51 | chempirical lib | |
| Molar Refractivity | 34.78179999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3.
