2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

C28H39N3O7S — CID 22233755

About 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233755) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233755
• Molecular Formula: C28H39N3O7S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H39N3O7S/c1-4-6-7-17-39-18-15-30(28(34)29-23-11-8-21(3)25(20-23)31(35)36)14-16-38-24-12-9-22(10-13-24)19-26(27(32)33)37-5-2/h8-13,20,26H,4-7,14-19H2,1-3H3,(H,29,34)(H,32,33)
• InChIKey: CATXNBMDDINHIL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (CID 22233755) is 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is CCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is CATXNBMDDINHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-4-6-7-17-39-18-15-30(28(34)29-23-11-8-21(3)25(20-23)31(35)36)14-16-38-24-12-9-22(10-13-24)19-26(27(32)33)37-5-2/h8-13,20,26H,4-7,14-19H2,1-3H3,(H,29,34)(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 561.70 g/mol, XLogP of 5.77, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(4-methyl-3-nitrophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).