(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid

C12H19NO4S — CID 788183

IUPAC(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@@H](C)CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyJHFOAISYWJRTIM-WPRPVWTQSA-N
MW273.35 g/mol
LogP1.51
Rot. Bonds4

About (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid

(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid (PubChem CID 788183) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
PubChem CID788183
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@@H](C)CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyJHFOAISYWJRTIM-WPRPVWTQSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid (CID 788183) is (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid is CC(=O)SCCC(=O)N1[C@@H](C)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The InChIKey is JHFOAISYWJRTIM-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
(2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 788183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).