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

C19H22BrF3N4O5 — CID 118222227

IUPAC6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCC/N=C(\N)NO)C(=O)O)=C2
InChIInChI=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
InChIKeyYIIADXATTNRVCW-WUJWULDRSA-N
MW523.31 g/mol
LogP2.50
Rot. Bonds8

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 Name6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
PubChem CID118222227
Molecular FormulaC19H22BrF3N4O5
Molecular Weight523.31 g/mol
Exact Mass522.07
IUPAC Name6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCC/N=C(\N)NO)C(=O)O)=C2
InChIInChI=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
InChIKeyYIIADXATTNRVCW-WUJWULDRSA-N
XLogP2.50
TPSA146.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 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).