2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid

C14H17Cl2NO6S — CID 108755232

IUPAC2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO6S/c1-2-24(21,22)6-5-11(14(19)20)17-13(18)8-23-12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyFJEZEFPYIVZJHZ-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.77
Rot. Bonds9

About 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755232) has the molecular formula C14H17Cl2NO6S and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid
PubChem CID108755232
Molecular FormulaC14H17Cl2NO6S
Molecular Weight398.26 g/mol
Exact Mass397.02
IUPAC Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO6S/c1-2-24(21,22)6-5-11(14(19)20)17-13(18)8-23-12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyFJEZEFPYIVZJHZ-UHFFFAOYSA-N
XLogP1.77
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 107564359
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
CID 22217276
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
N-(1-aminohexan-2-yl)-2-(2,4-dichlorophenoxy)acetamide;hydrochloride
CID 119664799
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822223
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid
CID 108755226

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid (CID 108755232) is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is FJEZEFPYIVZJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO6S/c1-2-24(21,22)6-5-11(14(19)20)17-13(18)8-23-12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid?
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 398.26 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).