3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

C49H50N2O14S2 — CID 87540741

About 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 87540741) has the molecular formula C49H50N2O14S2 and a molecular weight of 955.07 g/mol. Its IUPAC name is 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 87540741
• Molecular Formula: C49H50N2O14S2
• Molecular Weight: 955.07 g/mol
• Exact Mass: 954.27
• IUPAC Name: 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
• SMILES: COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OCCOc2ccccc2CCC(=O)O)cc1.Cc1cccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)c1
• InChI: InChI=1S/C25H25NO8S.C24H25NO6S/c1-32-25(29)21-7-3-5-9-23(21)35(30,31)26-19-11-13-20(14-12-19)33-16-17-34-22-8-4-2-6-18(22)10-15-24(27)28;1-18-5-4-7-22(17-18)32(28,29)25-20-10-12-21(13-11-20)30-15-16-31-23-8-3-2-6-19(23)9-14-24(26)27/h2-9,11-14,26H,10,15-17H2,1H3,(H,27,28);2-8,10-13,17,25H,9,14-16H2,1H3,(H,26,27)
• InChIKey: HUZQUMHLZIWMPA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 230.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.07
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (CID 87540741) is 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OCCOc2ccccc2CCC(=O)O)cc1.Cc1cccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)c1.

What is the InChIKey of 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

The InChIKey is HUZQUMHLZIWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8S.C24H25NO6S/c1-32-25(29)21-7-3-5-9-23(21)35(30,31)26-19-11-13-20(14-12-19)33-16-17-34-22-8-4-2-6-18(22)10-15-24(27)28;1-18-5-4-7-22(17-18)32(28,29)25-20-10-12-21(13-11-20)30-15-16-31-23-8-3-2-6-19(23)9-14-24(26)27/h2-9,11-14,26H,10,15-17H2,1H3,(H,27,28);2-8,10-13,17,25H,9,14-16H2,1H3,(H,26,27).

What are the key properties of 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?

3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 955.07 g/mol, XLogP of 8.02, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87540741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).