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Molecule
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 Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
4289-97-8
SMILES
CC(C)[C@H](N=CO)C(=O)O
InChI Key
QBYYLBWFBPAOKU-YFKPBYRVSA-N
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
Names and Synonyms
- N-Formyl-L-Valine Synonym
- L-Valine, N-formyl- Synonym
- Valine, N-formyl-, L- Synonym
- Valine, N-formyl- Synonym
- N-Formyl-L-valine Synonym
- FVal Synonym
- Formylvaline Synonym
- N-Formylvaline Synonym
- NSC 334343 Synonym
- (2S)-2-Formamido-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.158 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)O)C(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QBYYLBWFBPAOKU-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | N-Formyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.6818999999999998 | RDKit |
| 0.6819 | RDKit | |
| Molar Refractivity | 37.38259999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 145.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3.
