3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid

C12H16F3N3O5 — CID 146218115

IUPAC3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCOC[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/t7-/m0/s1
InChIKeyTWOJIILIXGPXIF-ZETCQYMHSA-N
MW339.27 g/mol
LogP0.71
Rot. Bonds9

About 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid

3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (PubChem CID 146218115) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
PubChem CID146218115
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCOC[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/t7-/m0/s1
InChIKeyTWOJIILIXGPXIF-ZETCQYMHSA-N
XLogP0.71
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (CID 146218115) is 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is COC[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The InChIKey is TWOJIILIXGPXIF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)/t7-/m0/s1.
What are the key properties of 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid has a molecular weight of 339.27 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 146218115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).