3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid

C31H39NO2S — CID 24821700

About 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 24821700) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 24821700
• Molecular Formula: C31H39NO2S
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.27
• IUPAC Name: 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(CSCCC(=O)O)c3)c2)C(C)C)cc1
• InChI: InChI=1S/C31H39NO2S/c1-5-26(6-2)27-13-15-30(16-14-27)32(23(3)4)21-24-9-7-11-28(19-24)29-12-8-10-25(20-29)22-35-18-17-31(33)34/h7-16,19-20,23,26H,5-6,17-18,21-22H2,1-4H3,(H,33,34)
• InChIKey: RHOFRPCCRWEAQM-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (CID 24821700) is 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(CSCCC(=O)O)c3)c2)C(C)C)cc1.

What is the InChIKey of 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is RHOFRPCCRWEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-5-26(6-2)27-13-15-30(16-14-27)32(23(3)4)21-24-9-7-11-28(19-24)29-12-8-10-25(20-29)22-35-18-17-31(33)34/h7-16,19-20,23,26H,5-6,17-18,21-22H2,1-4H3,(H,33,34).

What are the key properties of 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 489.73 g/mol, XLogP of 8.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 24821700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).