4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C6H7F3N2O5 — CID 23227676

IUPAC4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)C(F)(F)F)C(=O)O)NO
InChIInChI=1S/C6H7F3N2O5/c7-6(8,9)5(15)10-2(4(13)14)1-3(12)11-16/h2,16H,1H2,(H,10,15)(H,11,12)(H,13,14)
InChIKeyPNQXEYMMUGRXIY-UHFFFAOYSA-N
MW244.12 g/mol
LogP-0.99
Rot. Bonds4

About 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 23227676) has the molecular formula C6H7F3N2O5 and a molecular weight of 244.12 g/mol. Its IUPAC name is 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID23227676
Molecular FormulaC6H7F3N2O5
Molecular Weight244.12 g/mol
Exact Mass244.03
IUPAC Name4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)C(F)(F)F)C(=O)O)NO
InChIInChI=1S/C6H7F3N2O5/c7-6(8,9)5(15)10-2(4(13)14)1-3(12)11-16/h2,16H,1H2,(H,10,15)(H,11,12)(H,13,14)
InChIKeyPNQXEYMMUGRXIY-UHFFFAOYSA-N
XLogP-0.99
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
CID 88966323
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18639976
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 18639977
2-[[2,2-difluoro-2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanedioic acid
CID 59170370
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 23227676) is 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(CC(NC(=O)C(F)(F)F)C(=O)O)NO.
What is the InChIKey of 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is PNQXEYMMUGRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O5/c7-6(8,9)5(15)10-2(4(13)14)1-3(12)11-16/h2,16H,1H2,(H,10,15)(H,11,12)(H,13,14).
What are the key properties of 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 244.12 g/mol, XLogP of -0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 23227676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).