4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid

C27H29N3O5S — CID 139839163

About 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid

4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid (PubChem CID 139839163) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
• PubChem CID: 139839163
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
• SMILES: CCC(C)(C)c1cc(CCCC(=O)O)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
• InChI: InChI=1S/C27H29N3O5S/c1-4-27(2,3)21-15-18(9-8-12-25(31)32)16-24(26(21)33)30-28-22-14-13-20(17-23(22)29-30)36(34,35)19-10-6-5-7-11-19/h5-7,10-11,13-17,33H,4,8-9,12H2,1-3H3,(H,31,32)
• InChIKey: KKJIOOXKGYZPPA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 122.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid?

The IUPAC name of 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid (CID 139839163) is 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid.

What is the SMILES notation for 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid?

The canonical SMILES for 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid is CCC(C)(C)c1cc(CCCC(=O)O)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O.

What is the InChIKey of 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid?

The InChIKey is KKJIOOXKGYZPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-27(2,3)21-15-18(9-8-12-25(31)32)16-24(26(21)33)30-28-22-14-13-20(17-23(22)29-30)36(34,35)19-10-6-5-7-11-19/h5-7,10-11,13-17,33H,4,8-9,12H2,1-3H3,(H,31,32).

What are the key properties of 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid?

4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid has a molecular weight of 507.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 139839163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).