[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C21H22N2O4S — CID 7953080

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-14(21(26)23-18-9-7-17(8-10-18)22-15(2)24)27-20(25)13-6-16-4-11-19(28-3)12-5-16/h4-14H,1-3H3,(H,22,24)(H,23,26)/b13-6+/t14-/m0/s1
InChIKeyZDKAGMIWOCWPGJ-BLXFFLACSA-N
MW398.48 g/mol
LogP3.95
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953080) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953080
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-14(21(26)23-18-9-7-17(8-10-18)22-15(2)24)27-20(25)13-6-16-4-11-19(28-3)12-5-16/h4-14H,1-3H3,(H,22,24)(H,23,26)/b13-6+/t14-/m0/s1
InChIKeyZDKAGMIWOCWPGJ-BLXFFLACSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953228
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[(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
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953179
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4517075
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953080) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is ZDKAGMIWOCWPGJ-BLXFFLACSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(21(26)23-18-9-7-17(8-10-18)22-15(2)24)27-20(25)13-6-16-4-11-19(28-3)12-5-16/h4-14H,1-3H3,(H,22,24)(H,23,26)/b13-6+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 398.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).