methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate

C18H19NO3S — CID 29352228

IUPACmethyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13(23-12-17(20)22-2)18(21)19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyYXFTZCADOIBVPB-ZDUSSCGKSA-N
MW329.42 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate

methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate (PubChem CID 29352228) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate
PubChem CID29352228
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13(23-12-17(20)22-2)18(21)19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyYXFTZCADOIBVPB-ZDUSSCGKSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfanyl-N-(2-phenylphenyl)propanamide
CID 112781235
2-methylsulfanyl-N-(2-phenylphenyl)propanamide
CID 43077390
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-phenylphenyl)propanamide
CID 7466949
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
(2R)-N-(2-phenylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 40550522
methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
(2S)-N-(2-phenylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532139
(2R)-N-(2-phenylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532142
(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41190026
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 16546107
methyl 2-(2-phenylanilino)acetate
CID 28569437
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate (CID 29352228) is methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate is COC(=O)CS[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate?
The InChIKey is YXFTZCADOIBVPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(23-12-17(20)22-2)18(21)19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate?
methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate has a molecular weight of 329.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]sulfanylacetate is sourced from PubChem (CID 29352228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).