[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate

C15H21F3N2O3 — CID 11056726

IUPAC[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H20N2O.C2HF3O2/c1-10(2)12(14)13(16)15-9-8-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,14H2,1-2H3,(H,15,16);(H,6,7)/t12-;/m0./s1
InChIKeyACPUXEHYRKWTBE-YDALLXLXSA-N
MW334.34 g/mol
LogP-0.09
Rot. Bonds5

About [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 11056726) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID11056726
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H20N2O.C2HF3O2/c1-10(2)12(14)13(16)15-9-8-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,14H2,1-2H3,(H,15,16);(H,6,7)/t12-;/m0./s1
InChIKeyACPUXEHYRKWTBE-YDALLXLXSA-N
XLogP-0.09
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 20850754
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
CID 76925756
(2S)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 8740654
2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235350
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate (CID 11056726) is [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate is CC(C)[C@H]([NH3+])C(=O)NCCc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ACPUXEHYRKWTBE-YDALLXLXSA-N. The full InChI is InChI=1S/C13H20N2O.C2HF3O2/c1-10(2)12(14)13(16)15-9-8-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,14H2,1-2H3,(H,15,16);(H,6,7)/t12-;/m0./s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 334.34 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11056726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).