3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

C25H26N4O5 — CID 155550350

IUPAC3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C25H26N4O5/c1-2-6-19-22(28-33-23(19)17-7-4-3-5-8-17)25-27-24(29-34-25)18-11-9-16(10-12-18)20(30)15-26-14-13-21(31)32/h3-5,7-12,20,26,30H,2,6,13-15H2,1H3,(H,31,32)
InChIKeyJBVFAFKPHVNVMK-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.11
Rot. Bonds11

About 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (PubChem CID 155550350) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
PubChem CID155550350
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C25H26N4O5/c1-2-6-19-22(28-33-23(19)17-7-4-3-5-8-17)25-27-24(29-34-25)18-11-9-16(10-12-18)20(30)15-26-14-13-21(31)32/h3-5,7-12,20,26,30H,2,6,13-15H2,1H3,(H,31,32)
InChIKeyJBVFAFKPHVNVMK-UHFFFAOYSA-N
XLogP4.11
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (CID 155550350) is 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is CCCc1c(-c2nc(-c3ccc(C(O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The InChIKey is JBVFAFKPHVNVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-6-19-22(28-33-23(19)17-7-4-3-5-8-17)25-27-24(29-34-25)18-11-9-16(10-12-18)20(30)15-26-14-13-21(31)32/h3-5,7-12,20,26,30H,2,6,13-15H2,1H3,(H,31,32).
What are the key properties of 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 155550350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).