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

C25H22F2N2O5S — CID 118872754

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(N)=O)CC(=O)O)c2)cc1
InChIInChI=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)
InChIKeyOOKBLKLACBSVEV-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.94
Rot. Bonds10

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 Name2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
PubChem CID118872754
Molecular FormulaC25H22F2N2O5S
Molecular Weight500.52 g/mol
Exact Mass500.12
IUPAC Name2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(N)=O)CC(=O)O)c2)cc1
InChIInChI=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)
InChIKeyOOKBLKLACBSVEV-UHFFFAOYSA-N
XLogP3.94
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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).

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