4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid

C9H17NO6S — CID 82182564

IUPAC4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCOCCNC(=O)CS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-16-5-4-10-8(11)7-17(14,15)6-2-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyWRFPRDBEFZWZJN-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.97
Rot. Bonds9

About 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid

4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 82182564) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID82182564
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCOCCNC(=O)CS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-16-5-4-10-8(11)7-17(14,15)6-2-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyWRFPRDBEFZWZJN-UHFFFAOYSA-N
XLogP-0.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylsulfonyl)-N-(2-methoxyethyl)acetamide
CID 82181706
5-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 119234428
2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide
CID 82180952
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
3-[[2-(2-methoxyethylamino)-2-oxoethyl]sulfamoyl-methylamino]propanoic acid
CID 113405032
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
18-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182568
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484
3-[2-hydroxyethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoic acid
CID 82327156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid (CID 82182564) is 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid is COCCNC(=O)CS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is WRFPRDBEFZWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-16-5-4-10-8(11)7-17(14,15)6-2-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid?
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 82182564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).