2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid

C28H28FN3O4 — CID 56600177

IUPAC2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNC(C)(C)C(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O4/c1-17-7-5-6-8-22(17)23-12-11-19(13-21(23)16-35-4)26-31-25(32-36-26)18-9-10-20(24(29)14-18)15-30-28(2,3)27(33)34/h5-14,30H,15-16H2,1-4H3,(H,33,34)
InChIKeyWUCZGRZVXBRPDB-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.62
Rot. Bonds9

About 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid

2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid (PubChem CID 56600177) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
PubChem CID56600177
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNC(C)(C)C(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H28FN3O4/c1-17-7-5-6-8-22(17)23-12-11-19(13-21(23)16-35-4)26-31-25(32-36-26)18-9-10-20(24(29)14-18)15-30-28(2,3)27(33)34/h5-14,30H,15-16H2,1-4H3,(H,33,34)
InChIKeyWUCZGRZVXBRPDB-UHFFFAOYSA-N
XLogP5.62
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid (CID 56600177) is 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid is COCc1cc(-c2nc(-c3ccc(CNC(C)(C)C(=O)O)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid?
The InChIKey is WUCZGRZVXBRPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-17-7-5-6-8-22(17)23-12-11-19(13-21(23)16-35-4)26-31-25(32-36-26)18-9-10-20(24(29)14-18)15-30-28(2,3)27(33)34/h5-14,30H,15-16H2,1-4H3,(H,33,34).
What are the key properties of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid?
2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 56600177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).