2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid

C19H27NO6S — CID 54214913

IUPAC2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C)(C(=O)N1CCC(O)CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6S/c1-19(2,18(24)20-10-8-16(21)9-11-20)27(25,26)13-15(17(22)23)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3,(H,22,23)
InChIKeyPYMOQESBNWODAJ-UHFFFAOYSA-N
MW397.49 g/mol
LogP1.11
Rot. Bonds7

About 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid

2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 54214913) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID54214913
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C)(C(=O)N1CCC(O)CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6S/c1-19(2,18(24)20-10-8-16(21)9-11-20)27(25,26)13-15(17(22)23)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3,(H,22,23)
InChIKeyPYMOQESBNWODAJ-UHFFFAOYSA-N
XLogP1.11
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 54214913) is 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid is CC(C)(C(=O)N1CCC(O)CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is PYMOQESBNWODAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-19(2,18(24)20-10-8-16(21)9-11-20)27(25,26)13-15(17(22)23)12-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3,(H,22,23).
What are the key properties of 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 397.49 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 54214913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).