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Glycyl-Dl-Threonine
CAS: 27174-15-8 | C6H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27174-15-8
Molecular Formula:
C6H12N2O4
Molecular Mass:
176.17 g/mol
Names and Synonyms:
Glycyl-Dl-Threonine
Threonine, glycyl-
Threonine, N-glycyl-, DL-
DL-Threonine, N-glycyl-
Glycylthreonine
Glycyl-DL-threonine
Identifiers:
SMILES:
C[C@H](O)[C@@H](N=C(O)CN)C(=O)O
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
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 | 176.17 g/mol | CAS Common Chemistry |
| 176.17199999999997 g/mol | RDKit | |
| 176.079706864 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 |
| Molar Refractivity | 42.22279999999999 | RDKit |
