[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C20H23NO4S — CID 8999030

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C20H23NO4S/c1-13-6-5-7-14(2)19(13)21-20(23)15(3)25-18(22)12-26-17-10-8-16(24-4)9-11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyWYBITEFABSUCHR-OAHLLOKOSA-N
MW373.47 g/mol
LogP3.97
Rot. Bonds7

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8999030) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8999030
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C20H23NO4S/c1-13-6-5-7-14(2)19(13)21-20(23)15(3)25-18(22)12-26-17-10-8-16(24-4)9-11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyWYBITEFABSUCHR-OAHLLOKOSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550179
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385346
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550531
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8999030) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is WYBITEFABSUCHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-6-5-7-14(2)19(13)21-20(23)15(3)25-18(22)12-26-17-10-8-16(24-4)9-11-17/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 373.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8999030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).