2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

C11H15NO5S — CID 18793813

IUPAC2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESCC(=O)SC(CCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-7(13)18-8(11(16)17)3-2-6-12-9(14)4-5-10(12)15/h8H,2-6H2,1H3,(H,16,17)
InChIKeyDPZCMNPWNWCPEE-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.65
Rot. Bonds6

About 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (PubChem CID 18793813) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
PubChem CID18793813
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESCC(=O)SC(CCCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-7(13)18-8(11(16)17)3-2-6-12-9(14)4-5-10(12)15/h8H,2-6H2,1H3,(H,16,17)
InChIKeyDPZCMNPWNWCPEE-UHFFFAOYSA-N
XLogP0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (CID 18793813) is 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is CC(=O)SC(CCCN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is DPZCMNPWNWCPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-7(13)18-8(11(16)17)3-2-6-12-9(14)4-5-10(12)15/h8H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 18793813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).