[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C22H24F2N2O6S — CID 55935902

IUPAC[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C22H24F2N2O6S/c1-14(2)20(26-18(27)12-15-6-4-3-5-7-15)21(29)32-13-19(28)25-16-8-10-17(11-9-16)33(30,31)22(23)24/h3-11,14,20,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyVPVVXLBFHXTNJI-FQEVSTJZSA-N
MW482.51 g/mol
LogP2.55
Rot. Bonds10

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55935902) has the molecular formula C22H24F2N2O6S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID55935902
Molecular FormulaC22H24F2N2O6S
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C22H24F2N2O6S/c1-14(2)20(26-18(27)12-15-6-4-3-5-7-15)21(29)32-13-19(28)25-16-8-10-17(11-9-16)33(30,31)22(23)24/h3-11,14,20,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyVPVVXLBFHXTNJI-FQEVSTJZSA-N
XLogP2.55
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573235
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55935902) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is VPVVXLBFHXTNJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24F2N2O6S/c1-14(2)20(26-18(27)12-15-6-4-3-5-7-15)21(29)32-13-19(28)25-16-8-10-17(11-9-16)33(30,31)22(23)24/h3-11,14,20,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 482.51 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55935902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).