(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid

C25H20N4O4 — CID 162644059

IUPAC(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
InChIInChI=1S/C25H20N4O4/c30-24(31)14-21(22-12-13-33-28-22)18-7-9-20(10-8-18)32-16-17-6-11-23-26-25(27-29(23)15-17)19-4-2-1-3-5-19/h1-13,15,21H,14,16H2,(H,30,31)/t21-/m0/s1
InChIKeyKIZDOKWMTBVGAP-NRFANRHFSA-N
MW440.46 g/mol
LogP4.57
Rot. Bonds8

About (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid

(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid (PubChem CID 162644059) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid
PubChem CID162644059
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
InChIInChI=1S/C25H20N4O4/c30-24(31)14-21(22-12-13-33-28-22)18-7-9-20(10-8-18)32-16-17-6-11-23-26-25(27-29(23)15-17)19-4-2-1-3-5-19/h1-13,15,21H,14,16H2,(H,30,31)/t21-/m0/s1
InChIKeyKIZDOKWMTBVGAP-NRFANRHFSA-N
XLogP4.57
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid (CID 162644059) is (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid is O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1.
What is the InChIKey of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid?
The InChIKey is KIZDOKWMTBVGAP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N4O4/c30-24(31)14-21(22-12-13-33-28-22)18-7-9-20(10-8-18)32-16-17-6-11-23-26-25(27-29(23)15-17)19-4-2-1-3-5-19/h1-13,15,21H,14,16H2,(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid?
(3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162644059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).