4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid

C12H24N2O5S2 — CID 43359951

IUPAC4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H24N2O5S2/c1-4-21(18,19)13-10(7-9-20-3)12(17)14(2)8-5-6-11(15)16/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyGKGMFCRPRLEFLF-UHFFFAOYSA-N
MW340.47 g/mol
LogP0.37
Rot. Bonds11

About 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid

4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid (PubChem CID 43359951) has the molecular formula C12H24N2O5S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid
PubChem CID43359951
Molecular FormulaC12H24N2O5S2
Molecular Weight340.47 g/mol
Exact Mass340.11
IUPAC Name4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H24N2O5S2/c1-4-21(18,19)13-10(7-9-20-3)12(17)14(2)8-5-6-11(15)16/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyGKGMFCRPRLEFLF-UHFFFAOYSA-N
XLogP0.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid (CID 43359951) is 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid is CCS(=O)(=O)NC(CCSC)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid?
The InChIKey is GKGMFCRPRLEFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S2/c1-4-21(18,19)13-10(7-9-20-3)12(17)14(2)8-5-6-11(15)16/h10,13H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid?
4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid has a molecular weight of 340.47 g/mol, XLogP of 0.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43359951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).