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Acetylvaline
CAS: 96-81-1 | C7H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-81-1
Molecular Formula:
C7H13NO3
Molecular Mass:
159.19 g/mol
Names and Synonyms:
Acetylvaline
L-Valine, N-acetyl-
Valine, N-acetyl-, L-
N-Acetyl-L-valine
N-Acetylvaline
Acetylvaline
L-N-Acetylvaline
(S)-2-Acetamido-3-methylbutanoic acid
(2S)-2-Acetamido-3-methylbutanoic acid
Identifiers:
SMILES:
CC(O)=N[C@H](C(=O)O)C(C)C
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
Key Properties
Melting Point
144-146 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18499999999997 g/mol | RDKit | |
| 159.089543276 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 |
| Molar Refractivity | 41.99960000000001 | RDKit |
