1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid

C19H31NO4S — CID 3030451

IUPAC1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(CCC2CCCCC2)CCCC1C(=O)O
InChIInChI=1S/C19H31NO4S/c1-14(21)25-13-12-18(22)20-16(8-5-9-17(20)19(23)24)11-10-15-6-3-2-4-7-15/h15-17H,2-13H2,1H3,(H,23,24)
InChIKeyGSHUAJLXXXRTDO-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.85
Rot. Bonds7

About 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid

1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid (PubChem CID 3030451) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid
PubChem CID3030451
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(CCC2CCCCC2)CCCC1C(=O)O
InChIInChI=1S/C19H31NO4S/c1-14(21)25-13-12-18(22)20-16(8-5-9-17(20)19(23)24)11-10-15-6-3-2-4-7-15/h15-17H,2-13H2,1H3,(H,23,24)
InChIKeyGSHUAJLXXXRTDO-UHFFFAOYSA-N
XLogP3.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Metiapril
CID 788183
1-[3-(Acetylsulfanyl)propanoyl]-6-methyl-2-piperidinecarboxylic acid
CID 2772126
6-Methyl-1-(3-methylsulfanyl-propionyl)-piperidine-2-carboxylic acid
CID 2834686
N-palmitoyl-S-(1,2-dicarboxyhexadecyl)-ethyl-R-cystein
CID 129890725
2-(2-Methyl-3-sulfanylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 13050606
2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 13052481
1-(3-Acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid
CID 14181612
4-[2-(1,3-Dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
CID 18446418
13-(Acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid
CID 19930830
(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid
CID 22818896
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 22819310
1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 23317394

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid (CID 3030451) is 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid is CC(=O)SCCC(=O)N1C(CCC2CCCCC2)CCCC1C(=O)O.
What is the InChIKey of 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid?
The InChIKey is GSHUAJLXXXRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-14(21)25-13-12-18(22)20-16(8-5-9-17(20)19(23)24)11-10-15-6-3-2-4-7-15/h15-17H,2-13H2,1H3,(H,23,24).
What are the key properties of 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid?
1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid has a molecular weight of 369.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanylpropanoyl)-6-(2-cyclohexylethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 3030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).