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

C25H24N2O7S — CID 155349422

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

(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 155349422) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 155349422
• Molecular Formula: C25H24N2O7S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.13
• IUPAC Name: (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(OCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)cc1
• InChI: InChI=1S/C25H24N2O7S/c1-15(28)33-12-17-7-9-19(10-8-17)34-13-18-14-35-24-21(23(30)27(24)22(18)25(31)32)26-20(29)11-16-5-3-2-4-6-16/h2-10,21,24H,11-14H2,1H3,(H,26,29)(H,31,32)/t21-,24-/m0/s1
• InChIKey: QAHJBPIIWMEZIL-URXFXBBRSA-N
• XLogP: 2.11
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 155349422) is (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-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,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCc1ccc(OCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)cc1.

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

The InChIKey is QAHJBPIIWMEZIL-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-15(28)33-12-17-7-9-19(10-8-17)34-13-18-14-35-24-21(23(30)27(24)22(18)25(31)32)26-20(29)11-16-5-3-2-4-6-16/h2-10,21,24H,11-14H2,1H3,(H,26,29)(H,31,32)/t21-,24-/m0/s1.

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

(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 155349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).