2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid

C13H14BrFN6O5 — CID 139339125

IUPAC2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
SMILESNC(CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)O
InChIInChI=1S/C13H14BrFN6O5/c14-7-5-6(1-2-8(7)15)17-11(18-24)10-12(21-26-19-10)20-25-4-3-9(16)13(22)23/h1-2,5,9,24H,3-4,16H2,(H,17,18)(H,20,21)(H,22,23)
InChIKeyVVGYWPSDHNXBCG-UHFFFAOYSA-N
MW433.19 g/mol
LogP1.17
Rot. Bonds8

About 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid

2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid (PubChem CID 139339125) has the molecular formula C13H14BrFN6O5 and a molecular weight of 433.19 g/mol. Its IUPAC name is 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
PubChem CID139339125
Molecular FormulaC13H14BrFN6O5
Molecular Weight433.19 g/mol
Exact Mass432.02
IUPAC Name2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
SMILESNC(CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)O
InChIInChI=1S/C13H14BrFN6O5/c14-7-5-6(1-2-8(7)15)17-11(18-24)10-12(21-26-19-10)20-25-4-3-9(16)13(22)23/h1-2,5,9,24H,3-4,16H2,(H,17,18)(H,20,21)(H,22,23)
InChIKeyVVGYWPSDHNXBCG-UHFFFAOYSA-N
XLogP1.17
TPSA168.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.19
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The IUPAC name of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid (CID 139339125) is 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid.
What is the SMILES notation for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The canonical SMILES for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid is NC(CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)O.
What is the InChIKey of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The InChIKey is VVGYWPSDHNXBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN6O5/c14-7-5-6(1-2-8(7)15)17-11(18-24)10-12(21-26-19-10)20-25-4-3-9(16)13(22)23/h1-2,5,9,24H,3-4,16H2,(H,17,18)(H,20,21)(H,22,23).
What are the key properties of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid has a molecular weight of 433.19 g/mol, XLogP of 1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid is sourced from PubChem (CID 139339125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).