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Molecule
Glycyl-Dl-Valine
CAS: 2325-17-9 · C7H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2325-17-9
- Molecular Formula
- C7H14N2O3
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
2325-17-9
SMILES
CC(C)C(N=C(O)CN)C(=O)O
InChI Key
STKYPAFSDFAEPH-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)
Names and Synonyms
- Glycyl-Dl-Valine Common Name
- Valine, glycyl- Synonym
- Valine, N-glycyl-, DL- Synonym
- DL-Valine, N-glycyl- Synonym
- Glycylvaline Synonym
- Glycyl-DL-valine Synonym
- NSC 122051 Synonym
- 2-(2-Aminoacetamido)-3-methylbutanoic acid Synonym
- 2-(2-Aminoacetamido)-3-methylbutanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.2 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CN)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=STKYPAFSDFAEPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | Glycyl-DL-valine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.010800000000000365 | RDKit |
| 0.0108 | RDKit | |
| Molar Refractivity | 45.38 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 174.100442308 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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20
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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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2O3.
