2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid

C13H19NO5S — CID 63035311

IUPAC2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
SMILESCCNC(CCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-14-12(13(15)16)8-9-19-10-4-6-11(7-5-10)20(2,17)18/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyKUDORHLXXDOOTD-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.92
Rot. Bonds8

About 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid

2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid (PubChem CID 63035311) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
PubChem CID63035311
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
SMILESCCNC(CCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-14-12(13(15)16)8-9-19-10-4-6-11(7-5-10)20(2,17)18/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyKUDORHLXXDOOTD-UHFFFAOYSA-N
XLogP0.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
CID 55143577
4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
CID 64807111
2-amino-4-(4-methylsulfonylphenoxy)butanamide
CID 63035136
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883
2-(ethylamino)-4-(4-propoxyphenoxy)butanamide
CID 63033885
4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
CID 63035655
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
2-(ethylamino)-4-(2-methoxyphenoxy)butanoic acid
CID 63041236
methyl 2-(ethylamino)-4-(4-ethylphenoxy)butanoate
CID 63039162
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid?
The IUPAC name of 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid (CID 63035311) is 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid is CCNC(CCOc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid?
The InChIKey is KUDORHLXXDOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-14-12(13(15)16)8-9-19-10-4-6-11(7-5-10)20(2,17)18/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid?
2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid is sourced from PubChem (CID 63035311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).