(6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N3O8S — CID 22819908

About (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22819908) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22819908
• Molecular Formula: C21H23N3O8S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.12
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)N[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C21H23N3O8S/c1-3-31-20(30)23-21(22-15(26)9-13-7-5-4-6-8-13)18(29)24-16(17(27)28)14(10-32-12(2)25)11-33-19(21)24/h4-8,19H,3,9-11H2,1-2H3,(H,22,26)(H,23,30)(H,27,28)/t19-,21+/m1/s1
• InChIKey: JCVKLKIKJAXICR-CTNGQTDRSA-N
• XLogP: 0.60
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819908) is (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)N[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JCVKLKIKJAXICR-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-3-31-20(30)23-21(22-15(26)9-13-7-5-4-6-8-13)18(29)24-16(17(27)28)14(10-32-12(2)25)11-33-19(21)24/h4-8,19H,3,9-11H2,1-2H3,(H,22,26)(H,23,30)(H,27,28)/t19-,21+/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-(ethoxycarbonylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22819908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).