[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C19H21NO5S — CID 11938821

IUPAC[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O
InChIInChI=1S/C19H21NO5S/c1-12-9-10-16(24-3)15(11-12)20-18(21)13(2)25-19(22)14-7-5-6-8-17(14)26(4)23/h5-11,13H,1-4H3,(H,20,21)/t13-,26+/m0/s1
InChIKeyQWEPLEUDQDXBMQ-WHDAMIPWSA-N
MW375.45 g/mol
LogP2.93
Rot. Bonds6

About [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11938821) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11938821
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O
InChIInChI=1S/C19H21NO5S/c1-12-9-10-16(24-3)15(11-12)20-18(21)13(2)25-19(22)14-7-5-6-8-17(14)26(4)23/h5-11,13H,1-4H3,(H,20,21)/t13-,26+/m0/s1
InChIKeyQWEPLEUDQDXBMQ-WHDAMIPWSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938822
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55418713
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927263
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 43014307

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11938821) is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O.
What is the InChIKey of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is QWEPLEUDQDXBMQ-WHDAMIPWSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12-9-10-16(24-3)15(11-12)20-18(21)13(2)25-19(22)14-7-5-6-8-17(14)26(4)23/h5-11,13H,1-4H3,(H,20,21)/t13-,26+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11938821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).