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Molecule
Gly-Thr
CAS: 7093-70-1 · C6H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7093-70-1
- Molecular Formula
- C6H12N2O4
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
7093-70-1
SMILES
C[C@@H](O)[C@H](N=C(O)CN)C(=O)O
InChI Key
OLIFSFOFKGKIRH-WUJLRWPWSA-N
InChI
InChI=1S/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+/m1/s1
Names and Synonyms
- Gly-Thr Synonym
- L-Threonine, glycyl- Synonym
- Threonine, N-glycyl-, L- Synonym
- L-Threonine, N-glycyl- Synonym
- Threonine, N-glycyl- Synonym
- Glycyl-L-threonine Synonym
- Gly-Thr Synonym
- Glycylthreonine Synonym
- Gly-L-thr Synonym
- 2: PN: WO03052099 PAGE: 83 claimed protein Synonym
- 437: PN: WO2005081628 SEQID: 439 claimed protein Synonym
- 146: PN: US20130123467 SEQID: 175 claimed protein Synonym
- 8: PN: WO2014170713 SEQID: 108 claimed protein Synonym
- 4: PN: WO2017060857 PAGE: 86 claimed sequence Synonym
- 23: PN: WO2020097235 SEQID: 252 claimed protein Synonym
- 30: PN: WO2020185850 SEQID: 30 claimed protein Synonym
- 16: PN: WO2021055880 SEQID: 17 claimed protein 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=1S/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+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLIFSFOFKGKIRH-WUJLRWPWSA-N | CAS Common Chemistry |
| Name | Gly-Thr | 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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.
