2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid

C14H19NO6S — CID 119246757

IUPAC2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)CC(=O)NCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H19NO6S/c1-10(2)22(19,20)9-13(16)15-7-11-4-3-5-12(6-11)21-8-14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAIGXYKVCRQTTIG-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.59
Rot. Bonds8

About 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid (PubChem CID 119246757) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
PubChem CID119246757
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)CC(=O)NCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H19NO6S/c1-10(2)22(19,20)9-13(16)15-7-11-4-3-5-12(6-11)21-8-14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAIGXYKVCRQTTIG-UHFFFAOYSA-N
XLogP0.59
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 120527410
2-[3-[[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246569
2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246577
2-[3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246591
2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246406
2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
CID 119246792
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
CID 119246413
N-[(3-ethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 30384331
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid (CID 119246757) is 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid is CC(C)S(=O)(=O)CC(=O)NCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is AIGXYKVCRQTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10(2)22(19,20)9-13(16)15-7-11-4-3-5-12(6-11)21-8-14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 329.37 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).