4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid

C15H28N2O5S — CID 122068734

IUPAC4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)N1CCCCC1CCS(=O)(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C15H28N2O5S/c1-12(18)17-10-5-4-6-13(17)8-11-23(21,22)16-15(2,3)9-7-14(19)20/h13,16H,4-11H2,1-3H3,(H,19,20)
InChIKeyIXROUWBJLOHQMD-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.34
Rot. Bonds8

About 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid

4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid (PubChem CID 122068734) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid
PubChem CID122068734
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Name4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)N1CCCCC1CCS(=O)(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C15H28N2O5S/c1-12(18)17-10-5-4-6-13(17)8-11-23(21,22)16-15(2,3)9-7-14(19)20/h13,16H,4-11H2,1-3H3,(H,19,20)
InChIKeyIXROUWBJLOHQMD-UHFFFAOYSA-N
XLogP1.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 62049062
4-(cyclobutylmethylsulfonylamino)-4-methylpentanoic acid
CID 122068945
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
1-[2-(2-piperazin-1-ylethyl)piperidin-1-yl]ethanone
CID 82023476
2-[[(2R)-1-acetylpyrrolidin-2-yl]methylamino]acetic acid
CID 96553108
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
2-methyl-2-(methylamino)-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053483
1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone
CID 124890158
3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
CID 106727487
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
3-[1-[(2-ethoxy-2-methylpropyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 114943422
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid (CID 122068734) is 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid is CC(=O)N1CCCCC1CCS(=O)(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid?
The InChIKey is IXROUWBJLOHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-12(18)17-10-5-4-6-13(17)8-11-23(21,22)16-15(2,3)9-7-14(19)20/h13,16H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid?
4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid has a molecular weight of 348.47 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-acetylpiperidin-2-yl)ethylsulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).