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N-Formyl-L-Valine
CAS: 4289-97-8 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4289-97-8
Molecular Formula:
C6H11NO3
Molecular Weight:
145.158 g/mol
Names and Synonyms:
N-Formyl-L-Valine
L-Valine, N-formyl-
Valine, N-formyl-, L-
Valine, N-formyl-
N-Formyl-L-valine
FVal
Formylvaline
N-Formylvaline
NSC 334343
(2S)-2-Formamido-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)[C@H](N=CO)C(=O)O
InChI:
InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | O=CNC(C(=O)O)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QBYYLBWFBPAOKU-YFKPBYRVSA-N None | Legacy Database |
| cas-melting-point | 148-149 °C None | Legacy Database |
| cas-name | N-Formyl-L-valine None | Legacy Database |
| LogP | 0.6818999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 69.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.38259999999998 | RDKit |
