4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid

C26H31N3O5S — CID 139608988

About 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid

4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 139608988) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
• PubChem CID: 139608988
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
• SMILES: COc1ccc(S(=O)(=O)N[C@H](CN(Cc2ccc(C(=O)O)cc2)Cc2cccnc2)C(C)C)cc1
• InChI: InChI=1S/C26H31N3O5S/c1-19(2)25(28-35(32,33)24-12-10-23(34-3)11-13-24)18-29(17-21-5-4-14-27-15-21)16-20-6-8-22(9-7-20)26(30)31/h4-15,19,25,28H,16-18H2,1-3H3,(H,30,31)/t25-/m1/s1
• InChIKey: JHVDXNDKBXRSNC-RUZDIDTESA-N
• XLogP: 3.79
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid (CID 139608988) is 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is COc1ccc(S(=O)(=O)N[C@H](CN(Cc2ccc(C(=O)O)cc2)Cc2cccnc2)C(C)C)cc1.

What is the InChIKey of 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?

The InChIKey is JHVDXNDKBXRSNC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-19(2)25(28-35(32,33)24-12-10-23(34-3)11-13-24)18-29(17-21-5-4-14-27-15-21)16-20-6-8-22(9-7-20)26(30)31/h4-15,19,25,28H,16-18H2,1-3H3,(H,30,31)/t25-/m1/s1.

What are the key properties of 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid?

4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 497.62 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 139608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).