3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

C9H8F3N3O3S — CID 44546246

IUPAC3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
SMILESO=NSCC(Nc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C9H8F3N3O3S/c10-9(11,12)5-1-2-7(13-3-5)14-6(8(16)17)4-19-15-18/h1-3,6H,4H2,(H,13,14)(H,16,17)
InChIKeyVLOGHHCCELEWAZ-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.38
Rot. Bonds6

About 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (PubChem CID 44546246) has the molecular formula C9H8F3N3O3S and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
PubChem CID44546246
Molecular FormulaC9H8F3N3O3S
Molecular Weight295.24 g/mol
Exact Mass295.02
IUPAC Name3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
SMILESO=NSCC(Nc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C9H8F3N3O3S/c10-9(11,12)5-1-2-7(13-3-5)14-6(8(16)17)4-19-15-18/h1-3,6H,4H2,(H,13,14)(H,16,17)
InChIKeyVLOGHHCCELEWAZ-UHFFFAOYSA-N
XLogP2.38
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 58167557
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
ethyl 3-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 102436674
N-(3-methylbutan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 43084333
2-oxo-2-[2-[5-(trifluoromethyl)-2-pyridinyl]hydrazinyl]acetic acid
CID 151382008
2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908315
(2S)-2-hydroxy-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 100650710
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 47981886
4-amino-4-oxo-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908307
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216388

Frequently Asked Questions

What is the IUPAC name of 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (CID 44546246) is 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is O=NSCC(Nc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The InChIKey is VLOGHHCCELEWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3S/c10-9(11,12)5-1-2-7(13-3-5)14-6(8(16)17)4-19-15-18/h1-3,6H,4H2,(H,13,14)(H,16,17).
What are the key properties of 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid has a molecular weight of 295.24 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrososulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 44546246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).