4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid

C14H24N4O9 — CID 18915907

About 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid

4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 18915907) has the molecular formula C14H24N4O9 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18915907
• Molecular Formula: C14H24N4O9
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.15
• IUPAC Name: 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NC(CCC(=O)NO)(CCC(=O)NO)CCC(=O)NO
• InChI: InChI=1S/C14H24N4O9/c19-9(1-2-13(23)24)15-14(6-3-10(20)16-25,7-4-11(21)17-26)8-5-12(22)18-27/h25-27H,1-8H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)(H,23,24)
• InChIKey: PFTPIMXKPBWFGF-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 214.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid (CID 18915907) is 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(CCC(=O)NO)(CCC(=O)NO)CCC(=O)NO.

What is the InChIKey of 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?

The InChIKey is PFTPIMXKPBWFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O9/c19-9(1-2-13(23)24)15-14(6-3-10(20)16-25,7-4-11(21)17-26)8-5-12(22)18-27/h25-27H,1-8H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)(H,23,24).

What are the key properties of 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?

4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 392.37 g/mol, XLogP of -1.44, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18915907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).