2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid

C13H14N2O4S2 — CID 90908564

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
SMILESO=C(O)C(CCSSc1ccccn1)n1c(O)ccc1O
InChIInChI=1S/C13H14N2O4S2/c16-11-4-5-12(17)15(11)9(13(18)19)6-8-20-21-10-3-1-2-7-14-10/h1-5,7,9,16-17H,6,8H2,(H,18,19)
InChIKeyQQISPSSISPZYBH-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.75
Rot. Bonds7

About 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid

2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid (PubChem CID 90908564) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
PubChem CID90908564
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
SMILESO=C(O)C(CCSSc1ccccn1)n1c(O)ccc1O
InChIInChI=1S/C13H14N2O4S2/c16-11-4-5-12(17)15(11)9(13(18)19)6-8-20-21-10-3-1-2-7-14-10/h1-5,7,9,16-17H,6,8H2,(H,18,19)
InChIKeyQQISPSSISPZYBH-UHFFFAOYSA-N
XLogP2.75
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
7,9-bis(pyridin-2-yldisulfanyl)non-1-en-2-ol
CID 89140121
1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 118532718
2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid
CID 175837537
(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 91090926
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethanol;iodide
CID 161040168
2-(pyridin-2-yldisulfanyl)pentanoic acid
CID 87433027
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid (CID 90908564) is 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid is O=C(O)C(CCSSc1ccccn1)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid?
The InChIKey is QQISPSSISPZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-11-4-5-12(17)15(11)9(13(18)19)6-8-20-21-10-3-1-2-7-14-10/h1-5,7,9,16-17H,6,8H2,(H,18,19).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid?
2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid is sourced from PubChem (CID 90908564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).