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

C9H11NO5S — CID 57093623

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)C(S)(CC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-5(11)9(16,4-8(14)15)10-6(12)2-3-7(10)13/h2-3,12-13,16H,4H2,1H3,(H,14,15)
InChIKeyLIBMHIVWZRGSBL-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.55
Rot. Bonds4

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

3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid (PubChem CID 57093623) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid
PubChem CID57093623
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)C(S)(CC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-5(11)9(16,4-8(14)15)10-6(12)2-3-7(10)13/h2-3,12-13,16H,4H2,1H3,(H,14,15)
InChIKeyLIBMHIVWZRGSBL-UHFFFAOYSA-N
XLogP0.55
TPSA99.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
2-(2,5-Dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 53922320
2-Acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid
CID 54159553
(2,5-Dihydroxypyrrol-1-yl) pentanoate
CID 54278860
5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
CID 54429461
O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate
CID 54432178
3-(2,5-Dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
CID 57057447
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
CID 57087705

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid (CID 57093623) is 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid is CC(=O)C(S)(CC(=O)O)n1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid?
The InChIKey is LIBMHIVWZRGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-5(11)9(16,4-8(14)15)10-6(12)2-3-7(10)13/h2-3,12-13,16H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid?
3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid is sourced from PubChem (CID 57093623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).