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Molecule
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
Identifiers
CAS Registry Number
16284-60-9
SMILES
CC(C)CC(O)=NCC(=O)O
InChI Key
ZRQXMKMBBMNNQC-UHFFFAOYSA-N
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)
Names and Synonyms
- Isovalerylglycine Synonym
- Glycine, N-(3-methyl-1-oxobutyl)- Synonym
- Glycine, N-isovaleryl- Synonym
- N-(3-Methyl-1-oxobutyl)glycine Synonym
- N-Isovalerylglycine Synonym
- Isovalerylglycine Synonym
- N-Isovaleroylglycine Synonym
- 2-(3-Methylbutanamido)acetic acid Synonym
- 2-(3-Methylbutanoylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.185 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 |
| 1.15 | chempirical lib | |
| Molar Refractivity | 42.02160000000001 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
