3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid

C23H22F3NO4S — CID 57305703

IUPAC3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid
SMILESCC(=O)SCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C23H22F3NO4S/c1-16(28)32-15-19(13-17-7-9-20(10-8-17)23(24,25)26)22(31)27(12-11-21(29)30)14-18-5-3-2-4-6-18/h2-10,13H,11-12,14-15H2,1H3,(H,29,30)
InChIKeyYTUVWIIAZUSBFZ-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.87
Rot. Bonds9

About 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid

3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid (PubChem CID 57305703) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid
PubChem CID57305703
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid
SMILESCC(=O)SCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C23H22F3NO4S/c1-16(28)32-15-19(13-17-7-9-20(10-8-17)23(24,25)26)22(31)27(12-11-21(29)30)14-18-5-3-2-4-6-18/h2-10,13H,11-12,14-15H2,1H3,(H,29,30)
InChIKeyYTUVWIIAZUSBFZ-UHFFFAOYSA-N
XLogP4.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid (CID 57305703) is 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid is CC(=O)SCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid?
The InChIKey is YTUVWIIAZUSBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-16(28)32-15-19(13-17-7-9-20(10-8-17)23(24,25)26)22(31)27(12-11-21(29)30)14-18-5-3-2-4-6-18/h2-10,13H,11-12,14-15H2,1H3,(H,29,30).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid?
3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid has a molecular weight of 465.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-benzylamino]propanoic acid is sourced from PubChem (CID 57305703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).