N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide

C23H35N3O9 — CID 21143047

About N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide

N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide (PubChem CID 21143047) has the molecular formula C23H35N3O9 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide
• PubChem CID: 21143047
• Molecular Formula: C23H35N3O9
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide
• SMILES: COC(=O)C(Cc1ccc([NH+]([O-])O)cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H35N3O9/c1-22(2,3)34-18(27)13-16(25-21(30)35-23(4,5)6)19(28)24-17(20(29)33-7)12-14-8-10-15(11-9-14)26(31)32/h8-11,16-17,26,31H,12-13H2,1-7H3,(H,24,28)(H,25,30)
• InChIKey: WHYFHIFYQNSIFW-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 167.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide?

The IUPAC name of N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide (CID 21143047) is N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide?

The canonical SMILES for N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide is COC(=O)C(Cc1ccc([NH+]([O-])O)cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide?

The InChIKey is WHYFHIFYQNSIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O9/c1-22(2,3)34-18(27)13-16(25-21(30)35-23(4,5)6)19(28)24-17(20(29)33-7)12-14-8-10-15(11-9-14)26(31)32/h8-11,16-17,26,31H,12-13H2,1-7H3,(H,24,28)(H,25,30).

What are the key properties of N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide?

N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide has a molecular weight of 497.55 g/mol, XLogP of 0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[3-methoxy-2-[[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxopropyl]benzeneamine oxide is sourced from PubChem (CID 21143047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).