3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid

C11H12N2O6S2 — CID 57003836

IUPAC3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)C(S)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C11H12N2O6S2/c14-5-1-2-6(15)12(5)11(21,9(20)10(18)19)13-7(16)3-4-8(13)17/h1-4,9,14-17,20-21H,(H,18,19)
InChIKeyQDFFXRHRGFYNJW-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.58
Rot. Bonds4

About 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid

3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid (PubChem CID 57003836) has the molecular formula C11H12N2O6S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid.

Molecular Properties

Compound Name3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid
PubChem CID57003836
Molecular FormulaC11H12N2O6S2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Name3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)C(S)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C11H12N2O6S2/c14-5-1-2-6(15)12(5)11(21,9(20)10(18)19)13-7(16)3-4-8(13)17/h1-4,9,14-17,20-21H,(H,18,19)
InChIKeyQDFFXRHRGFYNJW-UHFFFAOYSA-N
XLogP0.58
TPSA128.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
1-[(2,5-Dihydroxypyrrol-1-yl)methyl]pyrrole-2,5-diol
CID 54124926
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
1-[2-[2-(2,5-Dihydroxypyrrol-1-yl)ethyldisulfanyl]ethyl]pyrrole-2,5-diol
CID 53875707
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]disulfanyl]acetate
CID 53879899
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53917192
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
3-[[3-(2,5-Dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid
CID 54098779
Bis(2,5-dihydroxypyrrol-1-yl)methanone
CID 54196158

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid?
The IUPAC name of 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid (CID 57003836) is 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid.
What is the SMILES notation for 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid?
The canonical SMILES for 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid is O=C(O)C(S)C(S)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid?
The InChIKey is QDFFXRHRGFYNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S2/c14-5-1-2-6(15)12(5)11(21,9(20)10(18)19)13-7(16)3-4-8(13)17/h1-4,9,14-17,20-21H,(H,18,19).
What are the key properties of 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid?
3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid is sourced from PubChem (CID 57003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).