4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid

C11H22N2O5S2 — CID 43170236

IUPAC4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H22N2O5S2/c1-4-7-20(17,18)13-8(2)10(14)12-9(11(15)16)5-6-19-3/h8-9,13H,4-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyMLWMURDMAJVBGF-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.03
Rot. Bonds10

About 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid

4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid (PubChem CID 43170236) has the molecular formula C11H22N2O5S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
PubChem CID43170236
Molecular FormulaC11H22N2O5S2
Molecular Weight326.44 g/mol
Exact Mass326.10
IUPAC Name4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C11H22N2O5S2/c1-4-7-20(17,18)13-8(2)10(14)12-9(11(15)16)5-6-19-3/h8-9,13H,4-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyMLWMURDMAJVBGF-UHFFFAOYSA-N
XLogP0.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
CID 61153628
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246519
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid (CID 43170236) is 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid is CCCS(=O)(=O)NC(C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The InChIKey is MLWMURDMAJVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S2/c1-4-7-20(17,18)13-8(2)10(14)12-9(11(15)16)5-6-19-3/h8-9,13H,4-7H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid has a molecular weight of 326.44 g/mol, XLogP of 0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 43170236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).