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

C16H17FN2O4S — CID 57102160

IUPAC2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CSc2ccccc2)C1F
InChIInChI=1S/C16H17FN2O4S/c1-9(2)13(16(22)23)19-14(17)12(15(19)21)18-11(20)8-24-10-6-4-3-5-7-10/h3-7,12-14H,1,8H2,2H3,(H,18,20)(H,22,23)
InChIKeyFNJZACCKDGTWHP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.43
Rot. Bonds7

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

2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57102160) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57102160
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CSc2ccccc2)C1F
InChIInChI=1S/C16H17FN2O4S/c1-9(2)13(16(22)23)19-14(17)12(15(19)21)18-11(20)8-24-10-6-4-3-5-7-10/h3-7,12-14H,1,8H2,2H3,(H,18,20)(H,22,23)
InChIKeyFNJZACCKDGTWHP-UHFFFAOYSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Thiphencillin
CID 10248346
Thiphencillin Potassium
CID 23725047
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22791005
(2S,5R,6S)-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802204
(6S)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54413336
(6R)-7-[[2-(3-fluorophenyl)sulfanylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152203057
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-fluorophenyl)sulfanylacetic acid
CID 156107502
3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
CID 174094367
2-[3-(3,4-Difluorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43170359
2-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 43237978

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid (CID 57102160) is 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CSc2ccccc2)C1F.
What is the InChIKey of 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is FNJZACCKDGTWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-9(2)13(16(22)23)19-14(17)12(15(19)21)18-11(20)8-24-10-6-4-3-5-7-10/h3-7,12-14H,1,8H2,2H3,(H,18,20)(H,22,23).
What are the key properties of 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57102160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).