[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C25H23NO3S — CID 7953179

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H23NO3S/c1-18(29-24(27)17-14-19-12-15-21(30-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m1/s1
InChIKeyNNGDLXJVFPXEFU-UWXVCKHVSA-N
MW417.53 g/mol
LogP5.66
Rot. Bonds7

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953179) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953179
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H23NO3S/c1-18(29-24(27)17-14-19-12-15-21(30-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m1/s1
InChIKeyNNGDLXJVFPXEFU-UWXVCKHVSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.66
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

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[(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] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740033
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953198
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740020
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953261
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953179) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is NNGDLXJVFPXEFU-UWXVCKHVSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-18(29-24(27)17-14-19-12-15-21(30-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 417.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).