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

C24H24N2O8S — CID 22827010

About (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22827010) has the molecular formula C24H24N2O8S and a molecular weight of 500.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22827010
• Molecular Formula: C24H24N2O8S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CO)CS(=O)(=O)[C@H]3[C@@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C24H24N2O8S/c1-33-18-9-7-16(8-10-18)13-34-24(30)21-17(12-27)14-35(31,32)23-20(22(29)26(21)23)25-19(28)11-15-5-3-2-4-6-15/h2-10,20,23,27H,11-14H2,1H3,(H,25,28)/t20-,23-/m0/s1
• InChIKey: USQGALGXTFFJNN-REWPJTCUSA-N
• XLogP: 0.31
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22827010) is (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CO)CS(=O)(=O)[C@H]3[C@@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is USQGALGXTFFJNN-REWPJTCUSA-N. The full InChI is InChI=1S/C24H24N2O8S/c1-33-18-9-7-16(8-10-18)13-34-24(30)21-17(12-27)14-35(31,32)23-20(22(29)26(21)23)25-19(28)11-15-5-3-2-4-6-15/h2-10,20,23,27H,11-14H2,1H3,(H,25,28)/t20-,23-/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22827010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).