2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

C20H22FNO7S — CID 154460480

IUPAC2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyGUHMHUPUULEYLP-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.04
Rot. Bonds8

About 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (PubChem CID 154460480) has the molecular formula C20H22FNO7S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
PubChem CID154460480
Molecular FormulaC20H22FNO7S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyGUHMHUPUULEYLP-UHFFFAOYSA-N
XLogP3.04
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (CID 154460480) is 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The InChIKey is GUHMHUPUULEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid has a molecular weight of 439.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 154460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).