4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid

C8H9NO5S — CID 57222363

IUPAC4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
SMILESO=C(O)C(S)C(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c10-4(7(15)8(13)14)3-9-5(11)1-2-6(9)12/h1-2,7,11-12,15H,3H2,(H,13,14)
InChIKeyAOTATGHBFCMBNH-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.15
Rot. Bonds4

About 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid

4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid (PubChem CID 57222363) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
PubChem CID57222363
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
SMILESO=C(O)C(S)C(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c10-4(7(15)8(13)14)3-9-5(11)1-2-6(9)12/h1-2,7,11-12,15H,3H2,(H,13,14)
InChIKeyAOTATGHBFCMBNH-UHFFFAOYSA-N
XLogP-0.15
TPSA99.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
CID 91159484
2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid
CID 91162963
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 57001715
3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
CID 123838879
(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 90685363
2,5-dihydroxypyrrole-1-carbothioic S-acid
CID 91059684
1-(4-bromobutyl)pyrrole-2,5-diol
CID 54510028
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid
CID 91157059
2-(2,5-dihydroxypyrrol-1-yl)-1-(8-hydroxy-2H-quinolin-1-yl)ethanone
CID 91020181
2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
CID 91047282

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid (CID 57222363) is 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid is O=C(O)C(S)C(=O)Cn1c(O)ccc1O.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid?
The InChIKey is AOTATGHBFCMBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c10-4(7(15)8(13)14)3-9-5(11)1-2-6(9)12/h1-2,7,11-12,15H,3H2,(H,13,14).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid?
4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid has a molecular weight of 231.23 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 57222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).