4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid

C15H19N3O6S2 — CID 87146001

IUPAC4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)SSC1C=CC([N+](=O)[O-])=CN1N1C(=O)CCC1=O
InChIInChI=1S/C15H19N3O6S2/c1-15(2,8-7-14(21)22)26-25-13-6-3-10(18(23)24)9-16(13)17-11(19)4-5-12(17)20/h3,6,9,13H,4-5,7-8H2,1-2H3,(H,21,22)
InChIKeyOSKXOJDBDXGORR-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.39
Rot. Bonds8

About 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid

4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid (PubChem CID 87146001) has the molecular formula C15H19N3O6S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid
PubChem CID87146001
Molecular FormulaC15H19N3O6S2
Molecular Weight401.47 g/mol
Exact Mass401.07
IUPAC Name4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)SSC1C=CC([N+](=O)[O-])=CN1N1C(=O)CCC1=O
InChIInChI=1S/C15H19N3O6S2/c1-15(2,8-7-14(21)22)26-25-13-6-3-10(18(23)24)9-16(13)17-11(19)4-5-12(17)20/h3,6,9,13H,4-5,7-8H2,1-2H3,(H,21,22)
InChIKeyOSKXOJDBDXGORR-UHFFFAOYSA-N
XLogP2.39
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid?
The IUPAC name of 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid (CID 87146001) is 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid?
The canonical SMILES for 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid is CC(C)(CCC(=O)O)SSC1C=CC([N+](=O)[O-])=CN1N1C(=O)CCC1=O.
What is the InChIKey of 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid?
The InChIKey is OSKXOJDBDXGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S2/c1-15(2,8-7-14(21)22)26-25-13-6-3-10(18(23)24)9-16(13)17-11(19)4-5-12(17)20/h3,6,9,13H,4-5,7-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid?
4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid has a molecular weight of 401.47 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid is sourced from PubChem (CID 87146001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).