3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid

C12H16F3N3O5 — CID 146218813

IUPAC3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
SMILESC[C@H](O)[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-6(19)8(5-23-3-2-9(20)21)17-7-4-16-18-11(22)10(7)12(13,14)15/h4,6,8,19H,2-3,5H2,1H3,(H,20,21)(H2,17,18,22)/t6-,8+/m0/s1
InChIKeyORLHLZWQFBDDDW-POYBYMJQSA-N
MW339.27 g/mol
LogP0.44
Rot. Bonds8

About 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid

3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid (PubChem CID 146218813) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
PubChem CID146218813
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
SMILESC[C@H](O)[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-6(19)8(5-23-3-2-9(20)21)17-7-4-16-18-11(22)10(7)12(13,14)15/h4,6,8,19H,2-3,5H2,1H3,(H,20,21)(H2,17,18,22)/t6-,8+/m0/s1
InChIKeyORLHLZWQFBDDDW-POYBYMJQSA-N
XLogP0.44
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid?
The IUPAC name of 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid (CID 146218813) is 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid.
What is the SMILES notation for 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid?
The canonical SMILES for 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid is C[C@H](O)[C@@H](COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid?
The InChIKey is ORLHLZWQFBDDDW-POYBYMJQSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-6(19)8(5-23-3-2-9(20)21)17-7-4-16-18-11(22)10(7)12(13,14)15/h4,6,8,19H,2-3,5H2,1H3,(H,20,21)(H2,17,18,22)/t6-,8+/m0/s1.
What are the key properties of 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid?
3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid has a molecular weight of 339.27 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid is sourced from PubChem (CID 146218813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).