2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

C25H22F2N2O5S — CID 118872754

About 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (PubChem CID 118872754) has the molecular formula C25H22F2N2O5S and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
• PubChem CID: 118872754
• Molecular Formula: C25H22F2N2O5S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
• SMILES: CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(N)=O)CC(=O)O)c2)cc1
• InChI: InChI=1S/C25H22F2N2O5S/c1-35-22-11-21(27)20(26)10-19(22)16-5-7-18(8-6-16)34-14-15-3-2-4-17(9-15)25(33)29(12-23(28)30)13-24(31)32/h2-11H,12-14H2,1H3,(H2,28,30)(H,31,32)
• InChIKey: OOKBLKLACBSVEV-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (CID 118872754) is 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(N)=O)CC(=O)O)c2)cc1.

What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?

The InChIKey is OOKBLKLACBSVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O5S/c1-35-22-11-21(27)20(26)10-19(22)16-5-7-18(8-6-16)34-14-15-3-2-4-17(9-15)25(33)29(12-23(28)30)13-24(31)32/h2-11H,12-14H2,1H3,(H2,28,30)(H,31,32).

What are the key properties of 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?

2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 118872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).