3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

C28H28FN3O4 — CID 46940565

IUPAC3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4F)c(COC)c3)n2)c1
InChIInChI=1S/C28H28FN3O4/c1-3-32(14-13-26(33)34)17-19-7-6-8-20(15-19)27-30-28(36-31-27)21-11-12-23(22(16-21)18-35-2)24-9-4-5-10-25(24)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,33,34)
InChIKeyBZZBBAMHCBPMCA-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.65
Rot. Bonds11

About 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (PubChem CID 46940565) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
PubChem CID46940565
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4F)c(COC)c3)n2)c1
InChIInChI=1S/C28H28FN3O4/c1-3-32(14-13-26(33)34)17-19-7-6-8-20(15-19)27-30-28(36-31-27)21-11-12-23(22(16-21)18-35-2)24-9-4-5-10-25(24)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,33,34)
InChIKeyBZZBBAMHCBPMCA-UHFFFAOYSA-N
XLogP5.65
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (CID 46940565) is 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1cccc(-c2noc(-c3ccc(-c4ccccc4F)c(COC)c3)n2)c1.
What is the InChIKey of 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The InChIKey is BZZBBAMHCBPMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-3-32(14-13-26(33)34)17-19-7-6-8-20(15-19)27-30-28(36-31-27)21-11-12-23(22(16-21)18-35-2)24-9-4-5-10-25(24)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,33,34).
What are the key properties of 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 46940565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).