[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

C20H23NO5S — CID 11935994

IUPAC[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@](=O)CC)cc1
InChIInChI=1S/C20H23NO5S/c1-4-25-16-12-10-15(11-13-16)21-19(22)14(3)26-20(23)17-8-6-7-9-18(17)27(24)5-2/h6-14H,4-5H2,1-3H3,(H,21,22)/t14-,27-/m1/s1
InChIKeyOKQHYCUHUWGNTI-LOKFHWFJSA-N
MW389.47 g/mol
LogP3.40
Rot. Bonds8

About [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11935994) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11935994
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@](=O)CC)cc1
InChIInChI=1S/C20H23NO5S/c1-4-25-16-12-10-15(11-13-16)21-19(22)14(3)26-20(23)17-8-6-7-9-18(17)27(24)5-2/h6-14H,4-5H2,1-3H3,(H,21,22)/t14-,27-/m1/s1
InChIKeyOKQHYCUHUWGNTI-LOKFHWFJSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
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[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
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[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (CID 11935994) is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is CCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@](=O)CC)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is OKQHYCUHUWGNTI-LOKFHWFJSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-25-16-12-10-15(11-13-16)21-19(22)14(3)26-20(23)17-8-6-7-9-18(17)27(24)5-2/h6-14H,4-5H2,1-3H3,(H,21,22)/t14-,27-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11935994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).