1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid

C14H25NO3S — CID 122119769

IUPAC1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCSC(C(=O)N1CC(C)CC(C(=O)O)C1)C(C)C
InChIInChI=1S/C14H25NO3S/c1-5-19-12(9(2)3)13(16)15-7-10(4)6-11(8-15)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyVFWQVARKNXQOSL-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid

1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119769) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119769
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCSC(C(=O)N1CC(C)CC(C(=O)O)C1)C(C)C
InChIInChI=1S/C14H25NO3S/c1-5-19-12(9(2)3)13(16)15-7-10(4)6-11(8-15)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyVFWQVARKNXQOSL-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673
1-[2-(carbamoylamino)hexanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118464
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175335
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-(2,3-dimethylbutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122879
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-[2-(cyclopentylmethyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119716
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 120675185
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119769) is 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid is CCSC(C(=O)N1CC(C)CC(C(=O)O)C1)C(C)C.
What is the InChIKey of 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VFWQVARKNXQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-5-19-12(9(2)3)13(16)15-7-10(4)6-11(8-15)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).