[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate

C16H19F2N3O3 — CID 153161569

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)C
InChIInChI=1S/C16H19F2N3O3/c1-8(2)21-15(20)13(9(3)19)16(23)24-7-12(22)14-10(17)5-4-6-11(14)18/h4-6,8H,7,19H2,1-3H3,(H2,20,21)
InChIKeyYHSJLDDIXRUQML-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.69
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate (PubChem CID 153161569) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate
PubChem CID153161569
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)C
InChIInChI=1S/C16H19F2N3O3/c1-8(2)21-15(20)13(9(3)19)16(23)24-7-12(22)14-10(17)5-4-6-11(14)18/h4-6,8H,7,19H2,1-3H3,(H2,20,21)
InChIKeyYHSJLDDIXRUQML-UHFFFAOYSA-N
XLogP1.69
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
CID 148507945
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
CID 154613484
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
CID 154613392
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
CID 161485138
3-amino-1-(2,6-difluorophenyl)butan-1-one
CID 81462317
1-(2,6-difluorophenyl)-2-pentan-2-yloxyethanone
CID 102982848
1-(2,6-difluorophenyl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612545
4-amino-1-(2,6-difluorophenyl)-3-methylbutan-1-one
CID 116596554
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
2-methylpropyl 2,6-difluorobenzoate
CID 587969
6-amino-1-(2,6-difluorophenyl)-4-methylhexan-1-one
CID 116581594
5-amino-1-(2,6-difluorophenyl)hexan-1-one
CID 116610101

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate (CID 153161569) is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate is CC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)C.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate?
The InChIKey is YHSJLDDIXRUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-8(2)21-15(20)13(9(3)19)16(23)24-7-12(22)14-10(17)5-4-6-11(14)18/h4-6,8H,7,19H2,1-3H3,(H2,20,21).
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate has a molecular weight of 339.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate is sourced from PubChem (CID 153161569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).