3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid

C50H50N4O13S3 — CID 159389218

About 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid

3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 159389218) has the molecular formula C50H50N4O13S3 and a molecular weight of 1011.17 g/mol. Its IUPAC name is 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 159389218
• Molecular Formula: C50H50N4O13S3
• Molecular Weight: 1011.17 g/mol
• Exact Mass: 1010.25
• IUPAC Name: 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)s1.O=C(O)CCc1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C27H25NO6S.C23H25N3O7S2/c29-27(30)16-10-21-6-3-4-8-26(21)34-18-17-33-24-13-11-23(12-14-24)28-35(31,32)25-15-9-20-5-1-2-7-22(20)19-25;1-15-22(34-23(24-15)25-16(2)27)35(30,31)26-18-8-10-19(11-9-18)32-13-14-33-20-6-4-3-5-17(20)7-12-21(28)29/h1-9,11-15,19,28H,10,16-18H2,(H,29,30);3-6,8-11,26H,7,12-14H2,1-2H3,(H,28,29)(H,24,25,27)
• InChIKey: LLWXXBCNNRUABB-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 245.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.17
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid (CID 159389218) is 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CCC(=O)O)cc2)s1.O=C(O)CCc1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid?

The InChIKey is LLWXXBCNNRUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S.C23H25N3O7S2/c29-27(30)16-10-21-6-3-4-8-26(21)34-18-17-33-24-13-11-23(12-14-24)28-35(31,32)25-15-9-20-5-1-2-7-22(20)19-25;1-15-22(34-23(24-15)25-16(2)27)35(30,31)26-18-8-10-19(11-9-18)32-13-14-33-20-6-4-3-5-17(20)7-12-21(28)29/h1-9,11-15,19,28H,10,16-18H2,(H,29,30);3-6,8-11,26H,7,12-14H2,1-2H3,(H,28,29)(H,24,25,27).

What are the key properties of 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid?

3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 1011.17 g/mol, XLogP of 8.80, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 159389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).