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(Αz)-2-Amino-Α-[[2-(1,1-Dimethylethoxy)-1,1-Dimethyl-2-Oxoethoxy]Imino]-4-Thiazoleacetic Acid
CAS: 86299-47-0 | C13H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86299-47-0
Molecular Formula:
C13H19N3O5S
Molecular Mass:
329.38 g/mol
Names and Synonyms:
(Αz)-2-Amino-Α-[[2-(1,1-Dimethylethoxy)-1,1-Dimethyl-2-Oxoethoxy]Imino]-4-Thiazoleacetic Acid
4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (αZ)-
4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (Z)-
(αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid
(Z)-(2-Aminothiazol-4-yl)-2-(2-tert-butoxycarbonyl-2-propoxyimino)acetic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)c1csc(=N)[nH]1
InChI:
InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8-
Key Properties
Melting Point
178-179 °C
CAS Common Chemistry
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 | 329.38 g/mol | CAS Common Chemistry |
| 329.37799999999993 g/mol | RDKit | |
| 329.1045417080001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=NOC(C(=O)OC(C)(C)C)(C)C)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8- | CAS Common Chemistry |
| InChI Key | InChIKey=FNRZBOJFRDVEOG-PXNMLYILSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | (αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.83000000000001 Ų | RDKit |
| LogP | 1.48127 | RDKit |
| Molar Refractivity | 79.70620000000004 | RDKit |
