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Isovalerylglycine
CAS: 16284-60-9 | C7H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16284-60-9
Molecular Formula:
C7H13NO3
Molecular Mass:
159.19 g/mol
Names and Synonyms:
Isovalerylglycine
Glycine, N-(3-methyl-1-oxobutyl)-
Glycine, N-isovaleryl-
N-(3-Methyl-1-oxobutyl)glycine
N-Isovalerylglycine
Isovalerylglycine
N-Isovaleroylglycine
2-(3-Methylbutanamido)acetic acid
2-(3-Methylbutanoylamino)acetic acid
Identifiers:
SMILES:
CC(C)CC(O)=NCC(=O)O
InChI:
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
Key Properties
Melting Point
87-90 °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 |
| 159.185 g/mol | RDKit | |
| 159.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRQXMKMBBMNNQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-90 °C | CAS Common Chemistry |
| Name | Isovalerylglycine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0736 | RDKit |
| Molar Refractivity | 42.02160000000001 | RDKit |
