(6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H19N3O9S — CID 22865917

About (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22865917) has the molecular formula C23H19N3O9S and a molecular weight of 513.48 g/mol. Its IUPAC name is (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22865917
• Molecular Formula: C23H19N3O9S
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.08
• IUPAC Name: (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COC(=O)Oc3ccc([N+](=O)[O-])cc3)CS[C@@H]12
• InChI: InChI=1S/C23H19N3O9S/c27-17(10-13-4-2-1-3-5-13)24-18-20(28)25-19(22(29)30)14(12-36-21(18)25)11-34-23(31)35-16-8-6-15(7-9-16)26(32)33/h1-9,18,21H,10-12H2,(H,24,27)(H,29,30)/t18?,21-/m0/s1
• InChIKey: RNZQIWXGNNWETM-ZYZRXSCRSA-N
• XLogP: 2.09
• TPSA: 165.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22865917) is (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-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 (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COC(=O)Oc3ccc([N+](=O)[O-])cc3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RNZQIWXGNNWETM-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H19N3O9S/c27-17(10-13-4-2-1-3-5-13)24-18-20(28)25-19(22(29)30)14(12-36-21(18)25)11-34-23(31)35-16-8-6-15(7-9-16)26(32)33/h1-9,18,21H,10-12H2,(H,24,27)(H,29,30)/t18?,21-/m0/s1.

What are the key properties of (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.48 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22865917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).