[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

C20H22FNO4S — CID 8943909

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-25-17-8-10-18(11-9-17)27-13-19(23)26-14(2)20(24)22-12-15-4-6-16(21)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyJUIJNDSRVJDLAP-AWEZNQCLSA-N
MW391.46 g/mol
LogP3.56
Rot. Bonds9

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (PubChem CID 8943909) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
PubChem CID8943909
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-25-17-8-10-18(11-9-17)27-13-19(23)26-14(2)20(24)22-12-15-4-6-16(21)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyJUIJNDSRVJDLAP-AWEZNQCLSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943860
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000940
(2S)-2-[(4-ethoxyphenyl)methyl-methylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 9494892
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46678709
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
(2R)-2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 41187411
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (CID 8943909) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is CCOc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The InChIKey is JUIJNDSRVJDLAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-3-25-17-8-10-18(11-9-17)27-13-19(23)26-14(2)20(24)22-12-15-4-6-16(21)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate has a molecular weight of 391.46 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8943909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).