2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid

C14H16F3NO4S — CID 119242544

IUPAC2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)22-11-4-2-1-3-10(11)5-6-12(19)18-7-8-23-9-13(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21)
InChIKeyPUINQGYSWQLYIK-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.45
Rot. Bonds9

About 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242544) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242544
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)22-11-4-2-1-3-10(11)5-6-12(19)18-7-8-23-9-13(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21)
InChIKeyPUINQGYSWQLYIK-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
CID 119168879
2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119242659
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
N-(2-amino-2-phenylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119529048
2-[2-[[2-(2-benzylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242594
benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate
CID 97255894
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119571159
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
CID 120526528
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
N-(2-piperidin-3-ylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119558303
2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
CID 119242654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid (CID 119242544) is 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is PUINQGYSWQLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)22-11-4-2-1-3-10(11)5-6-12(19)18-7-8-23-9-13(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 351.35 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).