2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C16H25NO4S — CID 13052481

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C16H25NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h10,12-14H,3-9H2,1-2H3,(H,20,21)
InChIKeyXWGQMWLPKVARAH-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.39
Rot. Bonds4

About 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13052481) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13052481
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2CCCCC2CC1C(=O)O
InChIInChI=1S/C16H25NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h10,12-14H,3-9H2,1-2H3,(H,20,21)
InChIKeyXWGQMWLPKVARAH-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.39
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 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 13052481) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC2CCCCC2CC1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XWGQMWLPKVARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-10(9-22-11(2)18)15(19)17-8-13-6-4-3-5-12(13)7-14(17)16(20)21/h10,12-14H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13052481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).