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Molecule
Acetylvaline
CAS: 96-81-1 · C7H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-81-1
- Molecular Formula
- C7H13NO3
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
96-81-1
SMILES
CC(O)=N[C@H](C(=O)O)C(C)C
InChI Key
IHYJTAOFMMMOPX-LURJTMIESA-N
InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
Names and Synonyms
- Acetylvaline Common Name
- L-Valine, N-acetyl- Synonym
- Valine, N-acetyl-, L- Synonym
- N-Acetyl-L-valine Synonym
- N-Acetylvaline Synonym
- Acetylvaline Synonym
- L-N-Acetylvaline Synonym
- (S)-2-Acetamido-3-methylbutanoic acid Synonym
- (2S)-2-Acetamido-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18499999999997 g/mol | RDKit | |
| 159.185 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHYJTAOFMMMOPX-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 144-146 °C | CAS Common Chemistry |
| Name | Acetylvaline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0719999999999998 | RDKit |
| 1.072 | RDKit | |
| 1.15 | chempirical lib | |
| Molar Refractivity | 41.99960000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 159.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO3.
