2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid

C28H40N2O5S — CID 88866767

About 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866767) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866767
• Molecular Formula: C28H40N2O5S
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CCCCCCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H40N2O5S/c1-5-6-7-8-9-23(27(32)30-25-16-14-24(15-17-25)28(2,3)4)20-21-10-12-22(13-11-21)26(31)29-18-19-36(33,34)35/h10-17,23H,5-9,18-20H2,1-4H3,(H,29,31)(H,30,32)(H,33,34,35)
• InChIKey: HPEQJRHBKAHYBG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid (CID 88866767) is 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid is CCCCCCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is HPEQJRHBKAHYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-5-6-7-8-9-23(27(32)30-25-16-14-24(15-17-25)28(2,3)4)20-21-10-12-22(13-11-21)26(31)29-18-19-36(33,34)35/h10-17,23H,5-9,18-20H2,1-4H3,(H,29,31)(H,30,32)(H,33,34,35).

What are the key properties of 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 516.70 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).