ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate

C20H24BrF3N4O5 — CID 154298051

About ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate

ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate (PubChem CID 154298051) has the molecular formula C20H24BrF3N4O5 and a molecular weight of 537.33 g/mol. Its IUPAC name is ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate
• PubChem CID: 154298051
• Molecular Formula: C20H24BrF3N4O5
• Molecular Weight: 537.33 g/mol
• Exact Mass: 536.09
• IUPAC Name: ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate
• SMILES: CCOC(=O)[C@H](CCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Br)cc(C)c2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C20H24BrF3N4O5/c1-3-32-18(30)14(5-4-6-26-19(25)28-31)27-17(29)13-9-11-8-12(21)7-10(2)15(11)33-16(13)20(22,23)24/h7-9,14,16,31H,3-6H2,1-2H3,(H,27,29)(H3,25,26,28)/t14-,16-/m0/s1
• InChIKey: TWLGUYWNBMTWJN-HOCLYGCPSA-N
• XLogP: 2.59
• TPSA: 135.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.33
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The IUPAC name of ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate (CID 154298051) is ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate.

What is the SMILES notation for ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The canonical SMILES for ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate is CCOC(=O)[C@H](CCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Br)cc(C)c2O[C@@H]1C(F)(F)F.

What is the InChIKey of ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The InChIKey is TWLGUYWNBMTWJN-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H24BrF3N4O5/c1-3-32-18(30)14(5-4-6-26-19(25)28-31)27-17(29)13-9-11-8-12(21)7-10(2)15(11)33-16(13)20(22,23)24/h7-9,14,16,31H,3-6H2,1-2H3,(H,27,29)(H3,25,26,28)/t14-,16-/m0/s1.

What are the key properties of ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate has a molecular weight of 537.33 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 154298051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).