6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

C19H22BrF3N4O5 — CID 118222227

About 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (PubChem CID 118222227) has the molecular formula C19H22BrF3N4O5 and a molecular weight of 523.31 g/mol. Its IUPAC name is 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
• PubChem CID: 118222227
• Molecular Formula: C19H22BrF3N4O5
• Molecular Weight: 523.31 g/mol
• Exact Mass: 522.07
• IUPAC Name: 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
• SMILES: Cc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCC/N=C(\N)NO)C(=O)O)=C2
• InChI: InChI=1S/C19H22BrF3N4O5/c1-9-6-11(20)7-10-8-12(15(19(21,22)23)32-14(9)10)16(28)26-13(17(29)30)4-2-3-5-25-18(24)27-31/h6-8,13,15,31H,2-5H2,1H3,(H,26,28)(H,29,30)(H3,24,25,27)/t13?,15-/m0/s1
• InChIKey: YIIADXATTNRVCW-WUJWULDRSA-N
• XLogP: 2.50
• TPSA: 146.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.31
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (CID 118222227) is 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is Cc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCC/N=C(\N)NO)C(=O)O)=C2.

What is the InChIKey of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The InChIKey is YIIADXATTNRVCW-WUJWULDRSA-N. The full InChI is InChI=1S/C19H22BrF3N4O5/c1-9-6-11(20)7-10-8-12(15(19(21,22)23)32-14(9)10)16(28)26-13(17(29)30)4-2-3-5-25-18(24)27-31/h6-8,13,15,31H,2-5H2,1H3,(H,26,28)(H,29,30)(H3,24,25,27)/t13?,15-/m0/s1.

What are the key properties of 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid has a molecular weight of 523.31 g/mol, XLogP of 2.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).