3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid

C13H21NO5S — CID 22466919

IUPAC3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-9(13(18)19)20-8-10(7-11(15)16)12(17)14-5-3-2-4-6-14/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyKTQHNMAHMYQVCW-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.30
Rot. Bonds7

About 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid

3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 22466919) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid
PubChem CID22466919
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-9(13(18)19)20-8-10(7-11(15)16)12(17)14-5-3-2-4-6-14/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyKTQHNMAHMYQVCW-UHFFFAOYSA-N
XLogP1.30
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid?
The IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid (CID 22466919) is 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid is CC(SCC(CC(=O)O)C(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid?
The InChIKey is KTQHNMAHMYQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-9(13(18)19)20-8-10(7-11(15)16)12(17)14-5-3-2-4-6-14/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid?
3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylsulfanylmethyl)-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 22466919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).