[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

C19H21NO5S — CID 8014213

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)cc2OC)c1
InChIInChI=1S/C19H21NO5S/c1-12(18(21)20-13-6-5-7-14(10-13)23-2)25-19(22)16-9-8-15(26-4)11-17(16)24-3/h5-12H,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyQJDLJBGSRXAGCK-GFCCVEGCSA-N
MW375.45 g/mol
LogP3.61
Rot. Bonds7

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014213) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014213
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)cc2OC)c1
InChIInChI=1S/C19H21NO5S/c1-12(18(21)20-13-6-5-7-14(10-13)23-2)25-19(22)16-9-8-15(26-4)11-17(16)24-3/h5-12H,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyQJDLJBGSRXAGCK-GFCCVEGCSA-N
XLogP3.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014196
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619956
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014213) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)cc2OC)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is QJDLJBGSRXAGCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12(18(21)20-13-6-5-7-14(10-13)23-2)25-19(22)16-9-8-15(26-4)11-17(16)24-3/h5-12H,1-4H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).