oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate

C25H34N3O8PS — CID 20582876

About oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate

oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate (PubChem CID 20582876) has the molecular formula C25H34N3O8PS and a molecular weight of 567.60 g/mol. Its IUPAC name is oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate.

Molecular Properties

• Compound Name: oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate
• PubChem CID: 20582876
• Molecular Formula: C25H34N3O8PS
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.18
• IUPAC Name: oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate
• SMILES: CC(C)CN(CC1OP(=O)(O)N(C(=O)OC2CCCO2)C1Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C25H34N3O8PS/c1-18(2)16-27(38(32,33)21-12-10-20(26)11-13-21)17-23-22(15-19-7-4-3-5-8-19)28(37(30,31)36-23)25(29)35-24-9-6-14-34-24/h3-5,7-8,10-13,18,22-24H,6,9,14-17,26H2,1-2H3,(H,30,31)
• InChIKey: DAURFJLBVJUACB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 148.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate?

The IUPAC name of oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate (CID 20582876) is oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate.

What is the SMILES notation for oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate?

The canonical SMILES for oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate is CC(C)CN(CC1OP(=O)(O)N(C(=O)OC2CCCO2)C1Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate?

The InChIKey is DAURFJLBVJUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N3O8PS/c1-18(2)16-27(38(32,33)21-12-10-20(26)11-13-21)17-23-22(15-19-7-4-3-5-8-19)28(37(30,31)36-23)25(29)35-24-9-6-14-34-24/h3-5,7-8,10-13,18,22-24H,6,9,14-17,26H2,1-2H3,(H,30,31).

What are the key properties of oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate?

oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate has a molecular weight of 567.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-yl 5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-hydroxy-2-oxo-1,3,2λ5-oxazaphospholidine-3-carboxylate is sourced from PubChem (CID 20582876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).