4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid

C14H28N2O4S — CID 60828128

IUPAC4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1
InChIInChI=1S/C14H28N2O4S/c1-11(2)16(7-5-6-14(17)18)21(19,20)15-9-12(3)8-13(4)10-15/h11-13H,5-10H2,1-4H3,(H,17,18)
InChIKeyKMLFIKLIENACFO-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.78
Rot. Bonds7

About 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60828128) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60828128
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1
InChIInChI=1S/C14H28N2O4S/c1-11(2)16(7-5-6-14(17)18)21(19,20)15-9-12(3)8-13(4)10-15/h11-13H,5-10H2,1-4H3,(H,17,18)
InChIKeyKMLFIKLIENACFO-UHFFFAOYSA-N
XLogP1.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Aminosulfonyl)-4-piperidinecarboxylic acid
CID 24701426
1-[(4-Methylpiperidin-1-yl)sulfonyl]piperidine-4-carboxylic acid
CID 5071683
1-(Dimethylsulfamoyl)piperidine-4-carboxylic acid
CID 21076144
1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic Acid
CID 4641054
1-[Bis(2-methylpropyl)sulfamoyl]piperidine-4-carboxylic acid
CID 5079844
1-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60891179
1-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60951307
1-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60952455
1-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 61605811
1-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 61605874
1-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]piperidine-4-carboxylic acid
CID 65533847
1-[2,2-Difluoroethyl(methyl)sulfamoyl]piperidine-4-carboxylic acid
CID 116314366

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60828128) is 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid is CC1CC(C)CN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1.
What is the InChIKey of 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is KMLFIKLIENACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-11(2)16(7-5-6-14(17)18)21(19,20)15-9-12(3)8-13(4)10-15/h11-13H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 320.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60828128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).