4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid

C12H22N2O5S2 — CID 114627170

IUPAC4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CSC1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-21(18,19)7-4-10(12(16)17)14-11(15)8-20-9-2-5-13-6-3-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyLTHJLYIBBRBAKF-UHFFFAOYSA-N
MW338.45 g/mol
LogP-0.52
Rot. Bonds8

About 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid

4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 114627170) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
PubChem CID114627170
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CSC1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-21(18,19)7-4-10(12(16)17)14-11(15)8-20-9-2-5-13-6-3-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyLTHJLYIBBRBAKF-UHFFFAOYSA-N
XLogP-0.52
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-piperidin-4-ylsulfanyl-N-propylsulfonylacetamide
CID 103307451
2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
CID 114627693
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
N-[(2S)-1-hydroxypropan-2-yl]-2-piperidin-4-ylsulfanylacetamide
CID 107219108
N-(1-hydroxypropan-2-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114626594
N-(dicyclopropylmethyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627232
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
5-methoxy-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 82786150
methyl 4-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]pentanoate
CID 114626748

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid (CID 114627170) is 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)CSC1CCNCC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is LTHJLYIBBRBAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-21(18,19)7-4-10(12(16)17)14-11(15)8-20-9-2-5-13-6-3-9/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 338.45 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 114627170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).