[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

C17H19F3N2O4 — CID 23242159

IUPAC[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O4/c1-2-3-9-26-14(23)11-21-15(24)13(22-16(25)17(18,19)20)10-12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/b3-2+
InChIKeyHDILJVUHLQBVLK-NSCUHMNNSA-N
MW372.34 g/mol
LogP1.51
Rot. Bonds8

About [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (PubChem CID 23242159) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
PubChem CID23242159
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O4/c1-2-3-9-26-14(23)11-21-15(24)13(22-16(25)17(18,19)20)10-12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/b3-2+
InChIKeyHDILJVUHLQBVLK-NSCUHMNNSA-N
XLogP1.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 10762986
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 15747211
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
CID 10428779
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (CID 23242159) is [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is C/C=C/COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The InChIKey is HDILJVUHLQBVLK-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-2-3-9-26-14(23)11-21-15(24)13(22-16(25)17(18,19)20)10-12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate has a molecular weight of 372.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is sourced from PubChem (CID 23242159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).