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Molecule
N-(2-Chloroacetyl)-L-Valine
CAS: 2279-16-5 · C7H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2279-16-5
- Molecular Formula
- C7H12ClNO3
- Molecular Mass
- 193.63 g/mol
Identifiers
CAS Registry Number
2279-16-5
SMILES
CC(C)[C@H](N=C(O)CCl)C(=O)O
InChI Key
LJRISAYPKJORFZ-LURJTMIESA-N
InChI
InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
Names and Synonyms
- N-(2-Chloroacetyl)-L-Valine Common Name
- L-Valine, N-(2-chloroacetyl)- Synonym
- Valine, N-(chloroacetyl)-, L- Synonym
- L-Valine, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)-L-valine Synonym
- N-Chloroacetyl-L-valine Synonym
- NSC 97928 Synonym
- (2S)-2-(2-Chloroacetamido)-3-methylbutanoic acid Synonym
- (S)-2-(2-Chloroacetamido)-3-methylbutanoic acid Synonym
- (2S)-2-[(2-Chloroacetyl)amino]-3-methyl-butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.63 g/mol | CAS Common Chemistry |
| 193.627 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)O)C(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJRISAYPKJORFZ-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.2909000000000002 | RDKit |
| 1.2909 | RDKit | |
| Molar Refractivity | 47.045600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 193.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 193.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12ClNO3.
