tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C86H90FN9O12 — CID 158081077

About tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 158081077) has the molecular formula C86H90FN9O12 and a molecular weight of 1460.71 g/mol. Its IUPAC name is tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 158081077
• Molecular Formula: C86H90FN9O12
• Molecular Weight: 1460.71 g/mol
• Exact Mass: 1459.67
• IUPAC Name: tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C31H35N3O4.C28H28FN3O4.C27H27N3O4/c1-21-9-6-7-12-26(21)27-14-13-24(18-25(27)20-36-5)30-33-29(34-38-30)23-11-8-10-22(17-23)19-32-16-15-28(35)37-31(2,3)4;1-18-6-4-5-7-23(18)24-10-8-20(15-22(24)17-35-3)28-30-27(31-36-28)19-9-11-25(29)21(14-19)16-32(2)13-12-26(33)34;1-18-6-3-4-9-23(18)24-11-10-21(15-22(24)17-33-2)27-29-26(30-34-27)20-8-5-7-19(14-20)16-28-13-12-25(31)32/h6-14,17-18,32H,15-16,19-20H2,1-5H3;4-11,14-15H,12-13,16-17H2,1-3H3,(H,33,34);3-11,14-15,28H,12-13,16-17H2,1-2H3,(H,31,32)
• InChIKey: FMYQEORBALRQIX-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 272.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.71
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 158081077) is tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C.

What is the InChIKey of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The InChIKey is FMYQEORBALRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4.C28H28FN3O4.C27H27N3O4/c1-21-9-6-7-12-26(21)27-14-13-24(18-25(27)20-36-5)30-33-29(34-38-30)23-11-8-10-22(17-23)19-32-16-15-28(35)37-31(2,3)4;1-18-6-4-5-7-23(18)24-10-8-20(15-22(24)17-35-3)28-30-27(31-36-28)19-9-11-25(29)21(14-19)16-32(2)13-12-26(33)34;1-18-6-3-4-9-23(18)24-11-10-21(15-22(24)17-33-2)27-29-26(30-34-27)20-8-5-7-19(14-20)16-28-13-12-25(31)32/h6-14,17-18,32H,15-16,19-20H2,1-5H3;4-11,14-15H,12-13,16-17H2,1-3H3,(H,33,34);3-11,14-15,28H,12-13,16-17H2,1-2H3,(H,31,32).

What are the key properties of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 1460.71 g/mol, XLogP of 17.01, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoate;3-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 158081077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).