[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

C20H21NO3S — CID 8628057

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C20H21NO3S/c1-14-9-10-15(2)18(13-14)21-20(23)16(3)24-19(22)11-12-25-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23)/b12-11+/t16-/m1/s1
InChIKeyOTCOAGJSDMPFNL-LPQFERQCSA-N
MW355.46 g/mol
LogP4.48
Rot. Bonds6

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8628057) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8628057
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C20H21NO3S/c1-14-9-10-15(2)18(13-14)21-20(23)16(3)24-19(22)11-12-25-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23)/b12-11+/t16-/m1/s1
InChIKeyOTCOAGJSDMPFNL-LPQFERQCSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628208
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627794
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935210
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (CID 8628057) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/Sc2ccccc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is OTCOAGJSDMPFNL-LPQFERQCSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-9-10-15(2)18(13-14)21-20(23)16(3)24-19(22)11-12-25-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23)/b12-11+/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8628057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).