[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C17H19FN2O5S2 — CID 8577792

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C17H19FN2O5S2/c1-12(17(22)19-10-14-4-3-9-26-14)25-16(21)11-20(2)27(23,24)15-7-5-13(18)6-8-15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyMJUIPUHZVQLHMV-GFCCVEGCSA-N
MW414.48 g/mol
LogP1.76
Rot. Bonds8

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 8577792) has the molecular formula C17H19FN2O5S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID8577792
Molecular FormulaC17H19FN2O5S2
Molecular Weight414.48 g/mol
Exact Mass414.07
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C17H19FN2O5S2/c1-12(17(22)19-10-14-4-3-9-26-14)25-16(21)11-20(2)27(23,24)15-7-5-13(18)6-8-15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyMJUIPUHZVQLHMV-GFCCVEGCSA-N
XLogP1.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 51437130
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 8943493
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 9059987
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[methyl(naphthalen-2-ylsulfonyl)amino]acetate
CID 9309341
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 8577792) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is MJUIPUHZVQLHMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19FN2O5S2/c1-12(17(22)19-10-14-4-3-9-26-14)25-16(21)11-20(2)27(23,24)15-7-5-13(18)6-8-15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 414.48 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 8577792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).