[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C19H20FNO4S — CID 11927197

IUPAC[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-13(18(22)21-12-11-14-7-9-15(20)10-8-14)25-19(23)16-5-3-4-6-17(16)26(2)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-,26-/m1/s1
InChIKeyPYTWYSDSUMMPNI-ZBSNKRKSSA-N
MW377.44 g/mol
LogP2.47
Rot. Bonds7

About [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927197) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927197
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-13(18(22)21-12-11-14-7-9-15(20)10-8-14)25-19(23)16-5-3-4-6-17(16)26(2)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-,26-/m1/s1
InChIKeyPYTWYSDSUMMPNI-ZBSNKRKSSA-N
XLogP2.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648461
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
2-(2-ethylphenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133239774

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11927197) is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is C[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is PYTWYSDSUMMPNI-ZBSNKRKSSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-13(18(22)21-12-11-14-7-9-15(20)10-8-14)25-19(23)16-5-3-4-6-17(16)26(2)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-,26-/m1/s1.
What are the key properties of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).