3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C50H53Cl2F3N6O11 — CID 158606557

About 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158606557) has the molecular formula C50H53Cl2F3N6O11 and a molecular weight of 1041.90 g/mol. Its IUPAC name is 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158606557
• Molecular Formula: C50H53Cl2F3N6O11
• Molecular Weight: 1041.90 g/mol
• Exact Mass: 1040.31
• IUPAC Name: 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc(-c2noc(-c3ccc(C4(C=O)CC4)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(C4(CNCCC(=O)O)CC4)cc3)n2)cc1Cl.NCCC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN3O4.C21H19ClN2O3.C3H7NO2.C2HF3O2/c1-15(2)31-20-8-5-17(13-19(20)25)22-27-23(32-28-22)16-3-6-18(7-4-16)24(10-11-24)14-26-12-9-21(29)30;1-13(2)26-18-8-5-15(11-17(18)22)19-23-20(27-24-19)14-3-6-16(7-4-14)21(12-25)9-10-21;4-2-1-3(5)6;3-2(4,5)1(6)7/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,29,30);3-8,11-13H,9-10H2,1-2H3;1-2,4H2,(H,5,6);(H,6,7)
• InChIKey: ADEQKUZMJOVWFQ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 263.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.90
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 158606557) is 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(C4(C=O)CC4)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(C4(CNCCC(=O)O)CC4)cc3)n2)cc1Cl.NCCC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ADEQKUZMJOVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4.C21H19ClN2O3.C3H7NO2.C2HF3O2/c1-15(2)31-20-8-5-17(13-19(20)25)22-27-23(32-28-22)16-3-6-18(7-4-16)24(10-11-24)14-26-12-9-21(29)30;1-13(2)26-18-8-5-15(11-17(18)22)19-23-20(27-24-19)14-3-6-16(7-4-14)21(12-25)9-10-21;4-2-1-3(5)6;3-2(4,5)1(6)7/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,29,30);3-8,11-13H,9-10H2,1-2H3;1-2,4H2,(H,5,6);(H,6,7).

What are the key properties of 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?

3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1041.90 g/mol, XLogP of 10.07, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158606557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).