3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid

C17H19FN2O4 — CID 70482768

IUPAC3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid
SMILESC=C(C)C(CC(=O)O)N1C(=O)C(NC(=O)Cc2ccccc2)C1F
InChIInChI=1S/C17H19FN2O4/c1-10(2)12(9-14(22)23)20-16(18)15(17(20)24)19-13(21)8-11-6-4-3-5-7-11/h3-7,12,15-16H,1,8-9H2,2H3,(H,19,21)(H,22,23)
InChIKeyYKRRNCZXFFJMEW-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.27
Rot. Bonds7

About 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid

3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid (PubChem CID 70482768) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid
PubChem CID70482768
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid
SMILESC=C(C)C(CC(=O)O)N1C(=O)C(NC(=O)Cc2ccccc2)C1F
InChIInChI=1S/C17H19FN2O4/c1-10(2)12(9-14(22)23)20-16(18)15(17(20)24)19-13(21)8-11-6-4-3-5-7-11/h3-7,12,15-16H,1,8-9H2,2H3,(H,19,21)(H,22,23)
InChIKeyYKRRNCZXFFJMEW-UHFFFAOYSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 57102160
2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 56982771
2-[5-hydroxy-3-oxo-4-[(2-phenylacetyl)amino]oxazinan-2-yl]propanoic acid
CID 22561648
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645
3-methyl-5-oxo-5-[2-(2-phenylacetyl)hydrazinyl]pentanoic acid
CID 45126635
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide
CID 145466046
methyl 2-benzylprop-2-enoate
CID 575761
acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10072335

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid?
The IUPAC name of 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid (CID 70482768) is 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid is C=C(C)C(CC(=O)O)N1C(=O)C(NC(=O)Cc2ccccc2)C1F.
What is the InChIKey of 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid?
The InChIKey is YKRRNCZXFFJMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-10(2)12(9-14(22)23)20-16(18)15(17(20)24)19-13(21)8-11-6-4-3-5-7-11/h3-7,12,15-16H,1,8-9H2,2H3,(H,19,21)(H,22,23).
What are the key properties of 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid?
3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid has a molecular weight of 334.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-methylpent-4-enoic acid is sourced from PubChem (CID 70482768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).