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5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 3-[(Acetyloxy)Methyl]-7-[[(5R)-5-Amino-5-Carboxy-1-Oxopentyl]Amino]-8-Oxo-, Zinc Salt (1:1), (6R,7R)-
CAS: 59143-60-1 | C16H21N3O8SZn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59143-60-1
Molecular Formula:
C16H21N3O8SZn
Molecular Mass:
480.81 g/mol
Names and Synonyms:
5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 3-[(Acetyloxy)Methyl]-7-[[(5R)-5-Amino-5-Carboxy-1-Oxopentyl]Amino]-8-Oxo-, Zinc Salt (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, zinc salt (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(5-amino-5-carboxy-1-oxopentyl)amino]-8-oxo-, zinc salt (1:1), [6R-[6α,7β(R*)]]-
Identifiers:
SMILES:
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1.[Zn]
InChI:
InChI=1S/C16H21N3O8S.Zn/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/t9-,11-,14-;/m1./s1
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 | 480.81 g/mol | CAS Common Chemistry |
| 480.8140000000002 g/mol | RDKit | |
| 479.034077832 g/mol | RDKit | |
| Canonical SMILES | [Zn].O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O8S.Zn/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/t9-,11-,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGNGNKZZUPFEAN-OOARYINLSA-N | CAS Common Chemistry |
| Name | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, zinc salt (1:1), (6R,7R)- | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 179.82 Ų | RDKit |
| LogP | -0.29189999999999827 | RDKit |
| Molar Refractivity | 97.70080000000004 | RDKit |
