4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid

C24H30N2O10 — CID 22951651

About 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid

4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22951651) has the molecular formula C24H30N2O10 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22951651
• Molecular Formula: C24H30N2O10
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.19
• IUPAC Name: 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NC(Cc1ccc(OC(COO)COO)cc1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C24H30N2O10/c27-22(10-11-23(28)29)26-21(24(30)25-12-13-33-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)36-20(15-34-31)16-35-32/h1-9,20-21,31-32H,10-16H2,(H,25,30)(H,26,27)(H,28,29)
• InChIKey: YHWORMQOXFTXTL-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid (CID 22951651) is 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(Cc1ccc(OC(COO)COO)cc1)C(=O)NCCOc1ccccc1.

What is the InChIKey of 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YHWORMQOXFTXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O10/c27-22(10-11-23(28)29)26-21(24(30)25-12-13-33-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)36-20(15-34-31)16-35-32/h1-9,20-21,31-32H,10-16H2,(H,25,30)(H,26,27)(H,28,29).

What are the key properties of 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid?

4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 506.51 g/mol, XLogP of 1.50, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22951651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).