2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C28H34FN3O4S — CID 53260129

About 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260129) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 53260129
• Molecular Formula: C28H34FN3O4S
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
• SMILES: CCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C28H34FN3O4S/c1-4-5-17-28(2,3)21-15-13-20(14-16-21)18-31-27(37(35,36)24-11-7-6-9-22(24)29)23-10-8-12-25(32-23)30-19-26(33)34/h6-16,27,31H,4-5,17-19H2,1-3H3,(H,30,32)(H,33,34)
• InChIKey: PEIDLJHZXIFXEL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260129) is 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1.

What is the InChIKey of 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is PEIDLJHZXIFXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-4-5-17-28(2,3)21-15-13-20(14-16-21)18-31-27(37(35,36)24-11-7-6-9-22(24)29)23-10-8-12-25(32-23)30-19-26(33)34/h6-16,27,31H,4-5,17-19H2,1-3H3,(H,30,32)(H,33,34).

What are the key properties of 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?

2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 527.66 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).