3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H41N3O7 — CID 22230699

About 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230699) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230699
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H41N3O7/c1-2-39-28(29(34)35)22-24-11-17-27(18-12-24)40-21-20-32(19-7-6-10-23-8-4-3-5-9-23)30(36)31-25-13-15-26(16-14-25)33(37)38/h11-18,23,28H,2-10,19-22H2,1H3,(H,31,36)(H,34,35)
• InChIKey: SXLPJCNLPLQTJE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230699) is 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.

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

The InChIKey is SXLPJCNLPLQTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-2-39-28(29(34)35)22-24-11-17-27(18-12-24)40-21-20-32(19-7-6-10-23-8-4-3-5-9-23)30(36)31-25-13-15-26(16-14-25)33(37)38/h11-18,23,28H,2-10,19-22H2,1H3,(H,31,36)(H,34,35).

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

3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 555.67 g/mol, XLogP of 6.29, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-cyclohexylbutyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).