[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate

C20H19F3N2O4 — CID 7132745

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-11(20(28)25-15-9-8-14(21)18(22)19(15)23)29-17(27)10-16(24-12(2)26)13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,25,28)/t11-,16-/m1/s1
InChIKeyGCTZSQVQXCWFCT-BDJLRTHQSA-N
MW408.38 g/mol
LogP3.24
Rot. Bonds7

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132745) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132745
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-11(20(28)25-15-9-8-14(21)18(22)19(15)23)29-17(27)10-16(24-12(2)26)13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,25,28)/t11-,16-/m1/s1
InChIKeyGCTZSQVQXCWFCT-BDJLRTHQSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 8939651
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913382
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate (CID 7132745) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is GCTZSQVQXCWFCT-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-11(20(28)25-15-9-8-14(21)18(22)19(15)23)29-17(27)10-16(24-12(2)26)13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,25,28)/t11-,16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 408.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).