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Molecule
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
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Basic Information
- CAS Registry Number
- 59143-60-1
- Molecular Formula
- C16H21N3O8SZn
- Molecular Mass
- 480.81 g/mol
Identifiers
CAS Registry Number
59143-60-1
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 Key
MGNGNKZZUPFEAN-OOARYINLSA-N
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
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)- Synonym
- 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)- Synonym
- 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*)]]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.81 g/mol | CAS Common Chemistry |
| 480.8140000000002 g/mol | RDKit | |
| 480.814 g/mol | RDKit | |
| 482.813 g/mol | chempirical lib | |
| 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 |
| -0.2919 | RDKit | |
| Molar Refractivity | 97.70080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 479.034077832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
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MW = 480.81 g/mol. Edit any field — others recompute live.
