3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid

C28H26FN3O5 — CID 58066278

IUPAC3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid
SMILESCCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)NCCC(=O)O)c(F)c3)no2)cc1COC
InChIInChI=1S/C28H26FN3O5/c1-3-17-6-4-5-7-21(17)22-10-9-19(14-20(22)16-36-2)28-31-26(32-37-28)18-8-11-23(24(29)15-18)27(35)30-13-12-25(33)34/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyKEUMJTOBBWTWTL-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.12
Rot. Bonds10

About 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid

3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid (PubChem CID 58066278) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid
PubChem CID58066278
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid
SMILESCCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)NCCC(=O)O)c(F)c3)no2)cc1COC
InChIInChI=1S/C28H26FN3O5/c1-3-17-6-4-5-7-21(17)22-10-9-19(14-20(22)16-36-2)28-31-26(32-37-28)18-8-11-23(24(29)15-18)27(35)30-13-12-25(33)34/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyKEUMJTOBBWTWTL-UHFFFAOYSA-N
XLogP5.12
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid (CID 58066278) is 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid is CCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)NCCC(=O)O)c(F)c3)no2)cc1COC.
What is the InChIKey of 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid?
The InChIKey is KEUMJTOBBWTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-3-17-6-4-5-7-21(17)22-10-9-19(14-20(22)16-36-2)28-31-26(32-37-28)18-8-11-23(24(29)15-18)27(35)30-13-12-25(33)34/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid?
3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid has a molecular weight of 503.53 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 58066278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).