3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C29H29N3O7S — CID 91165466

About 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 91165466) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 91165466
• Molecular Formula: C29H29N3O7S
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.17
• IUPAC Name: 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)N(Cc2ccccc2)S(N)(=O)=O)c1
• InChI: InChI=1S/C29H29N3O7S/c1-20-26(31-28(39-20)23-10-6-3-7-11-23)16-17-38-24-14-12-22(13-15-27(33)34)25(18-24)29(35)32(40(30,36)37)19-21-8-4-2-5-9-21/h2-12,14,18H,13,15-17,19H2,1H3,(H,33,34)(H2,30,36,37)
• InChIKey: UXOMQWBRPLLGLQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 153.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 91165466) is 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)N(Cc2ccccc2)S(N)(=O)=O)c1.

What is the InChIKey of 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is UXOMQWBRPLLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-20-26(31-28(39-20)23-10-6-3-7-11-23)16-17-38-24-14-12-22(13-15-27(33)34)25(18-24)29(35)32(40(30,36)37)19-21-8-4-2-5-9-21/h2-12,14,18H,13,15-17,19H2,1H3,(H,33,34)(H2,30,36,37).

What are the key properties of 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 563.63 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 91165466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).