[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H20FNO4 — CID 8663904

IUPAC[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-15(24)19(13-17-5-3-2-4-6-17)23-20(25)14-27-21(26)12-9-16-7-10-18(22)11-8-16/h2-12,19H,13-14H2,1H3,(H,23,25)/b12-9+/t19-/m1/s1
InChIKeyGJIQHXKEMHGRKK-VSRDTVRMSA-N
MW369.39 g/mol
LogP2.70
Rot. Bonds8

About [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8663904) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8663904
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-15(24)19(13-17-5-3-2-4-6-17)23-20(25)14-27-21(26)12-9-16-7-10-18(22)11-8-16/h2-12,19H,13-14H2,1H3,(H,23,25)/b12-9+/t19-/m1/s1
InChIKeyGJIQHXKEMHGRKK-VSRDTVRMSA-N
XLogP2.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

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Related Compounds

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 42902582
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796400
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699796
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334139

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8663904) is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GJIQHXKEMHGRKK-VSRDTVRMSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-15(24)19(13-17-5-3-2-4-6-17)23-20(25)14-27-21(26)12-9-16-7-10-18(22)11-8-16/h2-12,19H,13-14H2,1H3,(H,23,25)/b12-9+/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 369.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8663904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).