3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid

C10H13NO6S2 — CID 54098779

IUPAC3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid
SMILESO=C(O)CCSSCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6S2/c12-7-1-2-8(13)11(7)17-10(16)4-6-19-18-5-3-9(14)15/h1-2,12-13H,3-6H2,(H,14,15)
InChIKeyMZBIAJVGBDNEGS-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.10
Rot. Bonds8

About 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid

3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 54098779) has the molecular formula C10H13NO6S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID54098779
Molecular FormulaC10H13NO6S2
Molecular Weight307.35 g/mol
Exact Mass307.02
IUPAC Name3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid
SMILESO=C(O)CCSSCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6S2/c12-7-1-2-8(13)11(7)17-10(16)4-6-19-18-5-3-9(14)15/h1-2,12-13H,3-6H2,(H,14,15)
InChIKeyMZBIAJVGBDNEGS-UHFFFAOYSA-N
XLogP1.10
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid (CID 54098779) is 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid is O=C(O)CCSSCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is MZBIAJVGBDNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S2/c12-7-1-2-8(13)11(7)17-10(16)4-6-19-18-5-3-9(14)15/h1-2,12-13H,3-6H2,(H,14,15).
What are the key properties of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid?
3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 54098779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).