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

C19H21NO4S — CID 8735714

IUPAC[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SC)cc1
InChIInChI=1S/C19H21NO4S/c1-4-23-15-11-9-14(10-12-15)20-18(21)13(2)24-19(22)16-7-5-6-8-17(16)25-3/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyNQSHPMBJOPOZBR-CYBMUJFWSA-N
MW359.45 g/mol
LogP3.99
Rot. Bonds7

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

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (PubChem CID 8735714) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
PubChem CID8735714
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SC)cc1
InChIInChI=1S/C19H21NO4S/c1-4-23-15-11-9-14(10-12-15)20-18(21)13(2)24-19(22)16-7-5-6-8-17(16)25-3/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyNQSHPMBJOPOZBR-CYBMUJFWSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888809
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (CID 8735714) is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is CCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SC)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The InChIKey is NQSHPMBJOPOZBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-4-23-15-11-9-14(10-12-15)20-18(21)13(2)24-19(22)16-7-5-6-8-17(16)25-3/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.99, 7 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-methylsulfanylbenzoate is sourced from PubChem (CID 8735714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).