[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

C19H19F2NO4S — CID 8943860

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO4S/c1-3-25-14-5-7-15(8-6-14)27-11-18(23)26-12(2)19(24)22-13-4-9-16(20)17(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyTVTGEUGUVCUVGG-LBPRGKRZSA-N
MW395.43 g/mol
LogP4.03
Rot. Bonds8

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (PubChem CID 8943860) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
PubChem CID8943860
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO4S/c1-3-25-14-5-7-15(8-6-14)27-11-18(23)26-12(2)19(24)22-13-4-9-16(20)17(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyTVTGEUGUVCUVGG-LBPRGKRZSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943929
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943909
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 129420682
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
(2R)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 28549425
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (CID 8943860) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is CCOc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The InChIKey is TVTGEUGUVCUVGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-3-25-14-5-7-15(8-6-14)27-11-18(23)26-12(2)19(24)22-13-4-9-16(20)17(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate has a molecular weight of 395.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8943860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).