3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid

C9H12F3NO4S — CID 15284141

IUPAC3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c1-5(14)18-4-6(9(10,11)12)8(17)13-3-2-7(15)16/h6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyDOPPDOXSCZVXLF-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.04
Rot. Bonds6

About 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid

3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid (PubChem CID 15284141) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
PubChem CID15284141
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4S/c1-5(14)18-4-6(9(10,11)12)8(17)13-3-2-7(15)16/h6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyDOPPDOXSCZVXLF-UHFFFAOYSA-N
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid (CID 15284141) is 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid is CC(=O)SCC(C(=O)NCCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
The InChIKey is DOPPDOXSCZVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-5(14)18-4-6(9(10,11)12)8(17)13-3-2-7(15)16/h6H,2-4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid?
3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid is sourced from PubChem (CID 15284141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).