4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid

C16H18Cl2FNO7S — CID 25104466

IUPAC4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H18Cl2FNO7S/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22)/t11-,14?/m1/s1
InChIKeyVSSRDFHTFRUYHY-YNODCEANSA-N
MW458.29 g/mol
LogP1.80
Rot. Bonds10

About 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid

4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid (PubChem CID 25104466) has the molecular formula C16H18Cl2FNO7S and a molecular weight of 458.29 g/mol. Its IUPAC name is 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
PubChem CID25104466
Molecular FormulaC16H18Cl2FNO7S
Molecular Weight458.29 g/mol
Exact Mass457.02
IUPAC Name4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H18Cl2FNO7S/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22)/t11-,14?/m1/s1
InChIKeyVSSRDFHTFRUYHY-YNODCEANSA-N
XLogP1.80
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
CID 25104465
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
CID 24990301
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] [(1S,2R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] hydrogen phosphate
CID 72946955
1-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]carbonyloxypropan-2-yl [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] carbonate
CID 23653291
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
CID 69229614
CID 89266041
CID 89266041
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
CID 89279159
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
CID 70470483
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid (CID 25104466) is 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid is CS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid?
The InChIKey is VSSRDFHTFRUYHY-YNODCEANSA-N. The full InChI is InChI=1S/C16H18Cl2FNO7S/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22)/t11-,14?/m1/s1.
What are the key properties of 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid?
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid has a molecular weight of 458.29 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 25104466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).