2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid

C7H15NO4S2 — CID 4961765

IUPAC2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCCS(=O)(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKeyMJTCKHBNYRVDBV-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.13
Rot. Bonds7

About 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid

2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 4961765) has the molecular formula C7H15NO4S2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
PubChem CID4961765
Molecular FormulaC7H15NO4S2
Molecular Weight241.33 g/mol
Exact Mass241.04
IUPAC Name2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCCS(=O)(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKeyMJTCKHBNYRVDBV-UHFFFAOYSA-N
XLogP0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 79194141
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 66178120
4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43170236
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
(2S)-2-(ethylsulfonylamino)-N-(4-methylcyclohexyl)-4-methylsulfanylbutanamide
CID 92845467

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid (CID 4961765) is 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid is CCS(=O)(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is MJTCKHBNYRVDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid?
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4961765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).