[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C15H21F3N3O2+ — CID 9197933

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[C@@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H20F3N3O2/c1-4-9(2)19-12(22)7-21(3)8-13(23)20-11-6-5-10(16)14(17)15(11)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1
InChIKeyOKSNLQQZKQNEDK-SECBINFHSA-O
MW332.35 g/mol
LogP0.47
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197933) has the molecular formula C15H21F3N3O2+ and a molecular weight of 332.35 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197933
Molecular FormulaC15H21F3N3O2+
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[C@@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H20F3N3O2/c1-4-9(2)19-12(22)7-21(3)8-13(23)20-11-6-5-10(16)14(17)15(11)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1
InChIKeyOKSNLQQZKQNEDK-SECBINFHSA-O
XLogP0.47
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium with MolForge

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Related Compounds

[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550105
methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197874

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197933) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CC[C@@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is OKSNLQQZKQNEDK-SECBINFHSA-O. The full InChI is InChI=1S/C15H20F3N3O2/c1-4-9(2)19-12(22)7-21(3)8-13(23)20-11-6-5-10(16)14(17)15(11)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 332.35 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).