(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C16H20F6N4O9 — CID 172958983

About (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 172958983) has the molecular formula C16H20F6N4O9 and a molecular weight of 526.34 g/mol. Its IUPAC name is (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• PubChem CID: 172958983
• Molecular Formula: C16H20F6N4O9
• Molecular Weight: 526.34 g/mol
• Exact Mass: 526.11
• IUPAC Name: (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• SMILES: Cc1nc(CCCC(=O)O)no1.N/C(CCCC(=O)O)=N\O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H10N2O3.C5H10N2O3.C4F6O3/c1-5-8-6(9-12-5)3-2-4-7(10)11;6-4(7-10)2-1-3-5(8)9;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H2,1H3,(H,10,11);10H,1-3H2,(H2,6,7)(H,8,9)
• InChIKey: RRVXDBSZPACQMY-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 215.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.34
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The IUPAC name of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 172958983) is (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

What is the SMILES notation for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The canonical SMILES for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Cc1nc(CCCC(=O)O)no1.N/C(CCCC(=O)O)=N\O.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The InChIKey is RRVXDBSZPACQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3.C5H10N2O3.C4F6O3/c1-5-8-6(9-12-5)3-2-4-7(10)11;6-4(7-10)2-1-3-5(8)9;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H2,1H3,(H,10,11);10H,1-3H2,(H2,6,7)(H,8,9);.

What are the key properties of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 526.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 172958983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).