3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid

C12H14N2O4S2 — CID 88715775

IUPAC3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid
SMILESO=C(O)CCSSC1=CC=CN(N2C(=O)CCC2=O)C1
InChIInChI=1S/C12H14N2O4S2/c15-10-3-4-11(16)14(10)13-6-1-2-9(8-13)20-19-7-5-12(17)18/h1-2,6H,3-5,7-8H2,(H,17,18)
InChIKeyAZRKASHTJHMUME-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.62
Rot. Bonds6

About 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid

3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid (PubChem CID 88715775) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid
PubChem CID88715775
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid
SMILESO=C(O)CCSSC1=CC=CN(N2C(=O)CCC2=O)C1
InChIInChI=1S/C12H14N2O4S2/c15-10-3-4-11(16)14(10)13-6-1-2-9(8-13)20-19-7-5-12(17)18/h1-2,6H,3-5,7-8H2,(H,17,18)
InChIKeyAZRKASHTJHMUME-UHFFFAOYSA-N
XLogP1.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione
CID 52987775
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 23440073
1-(2,5-dioxopyrrolidin-1-yl)-5-iodo-2H-pyridine-3-carboxylic acid
CID 21120543
1-hydroxypyrrolidine-2,5-dione;3-phosphonopropanoic acid
CID 175009654
7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
CID 88596464
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
CID 134455246
1-hydroxypyrrolidine-2,5-dione;tetradecanoic acid
CID 68586351
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoic acid
CID 121295380
4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-nitro-2H-pyridin-6-yl]disulfanyl]butanoic acid
CID 87177043
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078181

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid (CID 88715775) is 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid is O=C(O)CCSSC1=CC=CN(N2C(=O)CCC2=O)C1.
What is the InChIKey of 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid?
The InChIKey is AZRKASHTJHMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c15-10-3-4-11(16)14(10)13-6-1-2-9(8-13)20-19-7-5-12(17)18/h1-2,6H,3-5,7-8H2,(H,17,18).
What are the key properties of 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid?
3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 88715775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).