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

C89H95FN8O11 — CID 159570492

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

tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (PubChem CID 159570492) has the molecular formula C89H95FN8O11 and a molecular weight of 1471.78 g/mol. Its IUPAC name is tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
• PubChem CID: 159570492
• Molecular Formula: C89H95FN8O11
• Molecular Weight: 1471.78 g/mol
• Exact Mass: 1470.71
• IUPAC Name: tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
• SMILES: COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CCC(C)=O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC(C)(C)C)c3)co2)ccc1-c1ccccc1C
• InChI: InChI=1S/C32H36N2O4.C29H30FN3O3.C28H29N3O4/c1-22-9-6-7-12-27(22)28-14-13-25(18-26(28)20-36-5)31-34-29(21-37-31)24-11-8-10-23(17-24)19-33-16-15-30(35)38-32(2,3)4;1-19-7-5-6-8-25(19)26-11-9-22(16-24(26)18-35-4)29-31-28(32-36-29)21-10-12-27(30)23(15-21)17-33(3)14-13-20(2)34;1-19-7-4-5-10-24(19)25-12-11-22(16-23(25)18-34-3)28-29-27(30-35-28)21-9-6-8-20(15-21)17-31(2)14-13-26(32)33/h6-14,17-18,21,33H,15-16,19-20H2,1-5H3;5-12,15-16H,13-14,17-18H2,1-4H3;4-12,15-16H,13-14,17-18H2,1-3H3,(H,32,33)
• InChIKey: MHTDDHOZIHWLQW-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 230.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.78
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid?

The IUPAC name of tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid (CID 159570492) is tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid.

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

The canonical SMILES for tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is COCc1cc(-c2nc(-c3ccc(F)c(CN(C)CCC(C)=O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CN(C)CCC(=O)O)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC(C)(C)C)c3)co2)ccc1-c1ccccc1C.

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

The InChIKey is MHTDDHOZIHWLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4.C29H30FN3O3.C28H29N3O4/c1-22-9-6-7-12-27(22)28-14-13-25(18-26(28)20-36-5)31-34-29(21-37-31)24-11-8-10-23(17-24)19-33-16-15-30(35)38-32(2,3)4;1-19-7-5-6-8-25(19)26-11-9-22(16-24(26)18-35-4)29-31-28(32-36-29)21-10-12-27(30)23(15-21)17-33(3)14-13-20(2)34;1-19-7-4-5-10-24(19)25-12-11-22(16-23(25)18-34-3)28-29-27(30-35-28)21-9-6-8-20(15-21)17-31(2)14-13-26(32)33/h6-14,17-18,21,33H,15-16,19-20H2,1-5H3;5-12,15-16H,13-14,17-18H2,1-4H3;4-12,15-16H,13-14,17-18H2,1-3H3,(H,32,33).

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

tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid has a molecular weight of 1471.78 g/mol, XLogP of 18.46, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate;4-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]butan-2-one;3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 159570492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).