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

C16H25NO4S — CID 23317394

IUPAC1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCCC(=O)C1C2CCCCC2CC(C(=O)O)N1C
InChIInChI=1S/C16H25NO4S/c1-10(18)22-8-7-14(19)15-12-6-4-3-5-11(12)9-13(16(20)21)17(15)2/h11-13,15H,3-9H2,1-2H3,(H,20,21)
InChIKeyBPZCVHYWJFKWSH-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.19
Rot. Bonds5

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

1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 23317394) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID23317394
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)SCCC(=O)C1C2CCCCC2CC(C(=O)O)N1C
InChIInChI=1S/C16H25NO4S/c1-10(18)22-8-7-14(19)15-12-6-4-3-5-11(12)9-13(16(20)21)17(15)2/h11-13,15H,3-9H2,1-2H3,(H,20,21)
InChIKeyBPZCVHYWJFKWSH-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 23317394) is 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is CC(=O)SCCC(=O)C1C2CCCCC2CC(C(=O)O)N1C.
What is the InChIKey of 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BPZCVHYWJFKWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-10(18)22-8-7-14(19)15-12-6-4-3-5-11(12)9-13(16(20)21)17(15)2/h11-13,15H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
1-(3-acetylsulfanylpropanoyl)-2-methyl-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 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanylpropanoyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23317394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).