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

C33H44N2O3S — CID 143643850

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

acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 143643850) has the molecular formula C33H44N2O3S and a molecular weight of 548.79 g/mol. Its IUPAC name is acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 143643850
• Molecular Formula: C33H44N2O3S
• Molecular Weight: 548.79 g/mol
• Exact Mass: 548.31
• IUPAC Name: acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CC(N)=O.CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCCC(=O)O)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C31H39NO2S.C2H5NO/c1-5-26(6-2)27-14-16-30(17-15-27)32(23(3)4)21-25-8-7-9-29(20-25)28-12-10-24(11-13-28)22-35-19-18-31(33)34;1-2(3)4/h7-17,20,23,26H,5-6,18-19,21-22H2,1-4H3,(H,33,34);1H3,(H2,3,4)
• InChIKey: ODPMSGQHZZMJHV-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.79
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (CID 143643850) is acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is CC(N)=O.CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCCC(=O)O)cc3)c2)C(C)C)cc1.

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

The InChIKey is ODPMSGQHZZMJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2S.C2H5NO/c1-5-26(6-2)27-14-16-30(17-15-27)32(23(3)4)21-25-8-7-9-29(20-25)28-12-10-24(11-13-28)22-35-19-18-31(33)34;1-2(3)4/h7-17,20,23,26H,5-6,18-19,21-22H2,1-4H3,(H,33,34);1H3,(H2,3,4).

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

acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 548.79 g/mol, XLogP of 7.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 143643850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).