2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid

C10H9F3N2O3S — CID 57039745

IUPAC2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid
SMILESNC(C(=O)O)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)19-6-3-1-5(2-4-6)15-8(16)7(14)9(17)18/h1-4,7H,14H2,(H,15,16)(H,17,18)
InChIKeyWWMHTACBACQWJU-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.65
Rot. Bonds4

About 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid

2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid (PubChem CID 57039745) has the molecular formula C10H9F3N2O3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid
PubChem CID57039745
Molecular FormulaC10H9F3N2O3S
Molecular Weight294.25 g/mol
Exact Mass294.03
IUPAC Name2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid
SMILESNC(C(=O)O)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)19-6-3-1-5(2-4-6)15-8(16)7(14)9(17)18/h1-4,7H,14H2,(H,15,16)(H,17,18)
InChIKeyWWMHTACBACQWJU-UHFFFAOYSA-N
XLogP1.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid?
The IUPAC name of 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid (CID 57039745) is 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid.
What is the SMILES notation for 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid?
The canonical SMILES for 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid is NC(C(=O)O)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid?
The InChIKey is WWMHTACBACQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3S/c11-10(12,13)19-6-3-1-5(2-4-6)15-8(16)7(14)9(17)18/h1-4,7H,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid?
2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid has a molecular weight of 294.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-[4-(trifluoromethylsulfanyl)anilino]propanoic acid is sourced from PubChem (CID 57039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).