2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

C15H21NO5S — CID 13388647

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C15H21NO5S/c1-8(7-22-9(2)17)13(18)16-12(15(20)21)10-5-3-4-6-11(10)14(16)19/h8,10-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyVXPYIJDSVVMEDA-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.53
Rot. Bonds4

About 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (PubChem CID 13388647) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
PubChem CID13388647
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C15H21NO5S/c1-8(7-22-9(2)17)13(18)16-12(15(20)21)10-5-3-4-6-11(10)14(16)19/h8,10-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyVXPYIJDSVVMEDA-UHFFFAOYSA-N
XLogP1.53
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.53
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 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (CID 13388647) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is CC(=O)SCC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The InChIKey is VXPYIJDSVVMEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-8(7-22-9(2)17)13(18)16-12(15(20)21)10-5-3-4-6-11(10)14(16)19/h8,10-12H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 13388647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).