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Molecule
Glycyl-Dl-Threonine
CAS: 27174-15-8 · C6H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27174-15-8
- Molecular Formula
- C6H12N2O4
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
27174-15-8
SMILES
C[C@H](O)[C@@H](N=C(O)CN)C(=O)O
InChI Key
OLIFSFOFKGKIRH-CNPWTDTENA-N
InChI
InChI=1/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/s2
Names and Synonyms
- Glycyl-Dl-Threonine Common Name
- Threonine, glycyl- Synonym
- Threonine, N-glycyl-, DL- Synonym
- DL-Threonine, N-glycyl- Synonym
- Glycylthreonine Synonym
- Glycyl-DL-threonine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17199999999997 g/mol | RDKit | |
| 176.172 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CN)C(O)C | CAS Common Chemistry |
| InChI | InChI=1/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=OLIFSFOFKGKIRH-CNPWTDTENA-N | CAS Common Chemistry |
| Name | Glycyl-DL-threonine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | -1.2643999999999995 | RDKit |
| -1.2644 | RDKit | |
| Molar Refractivity | 42.22279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 176.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O4.
