potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H18KN3O8S — CID 23710923

About potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23710923) has the molecular formula C18H18KN3O8S and a molecular weight of 475.52 g/mol. Its IUPAC name is potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23710923
• Molecular Formula: C18H18KN3O8S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.05
• IUPAC Name: potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(N)c3ccccc3)[C@@H]2S(=O)(=O)C1.[K+]
• InChI: InChI=1S/C18H19N3O8S.K/c1-9(22)29-7-11-8-30(27,28)17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);/q;+1/p-1/t12?,13-,17-;/m0./s1
• InChIKey: JBBLWCQYLYHWRC-PWTQESEJSA-M
• XLogP: -5.66
• TPSA: 176.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23710923) is potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(N)c3ccccc3)[C@@H]2S(=O)(=O)C1.[K+].

What is the InChIKey of potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JBBLWCQYLYHWRC-PWTQESEJSA-M. The full InChI is InChI=1S/C18H19N3O8S.K/c1-9(22)29-7-11-8-30(27,28)17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);/q;+1/p-1/t12?,13-,17-;/m0./s1.

What are the key properties of potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 475.52 g/mol, XLogP of -5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23710923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).