ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid

C25H29N4O9P — CID 89245141

About ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid

ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid (PubChem CID 89245141) has the molecular formula C25H29N4O9P and a molecular weight of 560.50 g/mol. Its IUPAC name is ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid
• PubChem CID: 89245141
• Molecular Formula: C25H29N4O9P
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.17
• IUPAC Name: ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid
• SMILES: CCOP(=O)(O)COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C25H29N4O9P/c1-2-37-39(32,33)16-36-22-11-19(6-7-21(22)23-13-26-15-35-23)29-24(30)28-18-5-3-4-17(10-18)12-27-25(31)38-20-8-9-34-14-20/h3-7,10-11,13,15,20H,2,8-9,12,14,16H2,1H3,(H,27,31)(H,32,33)(H2,28,29,30)/t20-/m0/s1
• InChIKey: VSQPFMZYGYJPII-FQEVSTJZSA-N
• XLogP: 4.56
• TPSA: 170.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid?

The IUPAC name of ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid (CID 89245141) is ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid.

What is the SMILES notation for ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid?

The canonical SMILES for ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid is CCOP(=O)(O)COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.

What is the InChIKey of ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid?

The InChIKey is VSQPFMZYGYJPII-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N4O9P/c1-2-37-39(32,33)16-36-22-11-19(6-7-21(22)23-13-26-15-35-23)29-24(30)28-18-5-3-4-17(10-18)12-27-25(31)38-20-8-9-34-14-20/h3-7,10-11,13,15,20H,2,8-9,12,14,16H2,1H3,(H,27,31)(H,32,33)(H2,28,29,30)/t20-/m0/s1.

What are the key properties of ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid?

ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid has a molecular weight of 560.50 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid is sourced from PubChem (CID 89245141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).