N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide

C16H21N3O6 — CID 91509135

About N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide (PubChem CID 91509135) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
• PubChem CID: 91509135
• Molecular Formula: C16H21N3O6
• Molecular Weight: 351.36 g/mol
• Exact Mass: 351.14
• IUPAC Name: N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
• SMILES: CC#CC(O)(O)Oc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1
• InChI: InChI=1S/C16H21N3O6/c1-4-9-16(22,23)25-11-7-5-10(6-8-11)13(20)18-12(14(21)19-24)15(2,3)17/h5-8,12,22-24H,17H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: PNMPMKJURMQVLH-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.36
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide?

The IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide (CID 91509135) is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide.

What is the SMILES notation for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide?

The canonical SMILES for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide is CC#CC(O)(O)Oc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1.

What is the InChIKey of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide?

The InChIKey is PNMPMKJURMQVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-9-16(22,23)25-11-7-5-10(6-8-11)13(20)18-12(14(21)19-24)15(2,3)17/h5-8,12,22-24H,17H2,1-3H3,(H,18,20)(H,19,21).

What are the key properties of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide?

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide has a molecular weight of 351.36 g/mol, XLogP of -0.93, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide is sourced from PubChem (CID 91509135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).