[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C24H23NO4S — CID 8549887

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-17(29-23(26)16-30-20-14-12-19(28-2)13-15-20)24(27)25-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyHPBWNTDCRUTGFJ-QGZVFWFLSA-N
MW421.52 g/mol
LogP5.02
Rot. Bonds8

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8549887) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8549887
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-17(29-23(26)16-30-20-14-12-19(28-2)13-15-20)24(27)25-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyHPBWNTDCRUTGFJ-QGZVFWFLSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550179
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854072
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8549887) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is HPBWNTDCRUTGFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-17(29-23(26)16-30-20-14-12-19(28-2)13-15-20)24(27)25-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 421.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8549887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).