[2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate

C24H36N2O11 — CID 89017048

About [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate

[2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate (PubChem CID 89017048) has the molecular formula C24H36N2O11 and a molecular weight of 528.56 g/mol. Its IUPAC name is [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate.

Molecular Properties

• Compound Name: [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate
• PubChem CID: 89017048
• Molecular Formula: C24H36N2O11
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate
• SMILES: CC(OC1CCCCO1)C(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C=O)ccc1OCCCON(O)O
• InChI: InChI=1S/C24H36N2O11/c1-16(35-20-8-5-6-11-33-20)21(25-23(29)37-24(2,3)4)22(28)36-19-14-17(15-27)9-10-18(19)32-12-7-13-34-26(30)31/h9-10,14-16,20-21,30-31H,5-8,11-13H2,1-4H3,(H,25,29)
• InChIKey: FYSVNVLYHKDZAX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 162.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate?

The IUPAC name of [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate (CID 89017048) is [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate.

What is the SMILES notation for [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate?

The canonical SMILES for [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate is CC(OC1CCCCO1)C(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C=O)ccc1OCCCON(O)O.

What is the InChIKey of [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate?

The InChIKey is FYSVNVLYHKDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O11/c1-16(35-20-8-5-6-11-33-20)21(25-23(29)37-24(2,3)4)22(28)36-19-14-17(15-27)9-10-18(19)32-12-7-13-34-26(30)31/h9-10,14-16,20-21,30-31H,5-8,11-13H2,1-4H3,(H,25,29).

What are the key properties of [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate?

[2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate has a molecular weight of 528.56 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate is sourced from PubChem (CID 89017048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).