2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid

C11H12N2O12S2 — CID 91545254

IUPAC2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
SMILESCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H12N2O12S2/c1-11(10(18)19,12-6(14)2-4(8(12)16)26(20,21)22)13-7(15)3-5(9(13)17)27(23,24)25/h2-3,14-17H,1H3,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyKFWLOZWMHCYSRY-UHFFFAOYSA-N
MW428.35 g/mol
LogP-1.09
Rot. Bonds5

About 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid

2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid (PubChem CID 91545254) has the molecular formula C11H12N2O12S2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
PubChem CID91545254
Molecular FormulaC11H12N2O12S2
Molecular Weight428.35 g/mol
Exact Mass427.98
IUPAC Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
SMILESCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H12N2O12S2/c1-11(10(18)19,12-6(14)2-4(8(12)16)26(20,21)22)13-7(15)3-5(9(13)17)27(23,24)25/h2-3,14-17H,1H3,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyKFWLOZWMHCYSRY-UHFFFAOYSA-N
XLogP-1.09
TPSA236.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90951607
Methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate
CID 91054532
1-[4-(2,5-Dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91325870
1-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91338983
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
CID 123240932
3,3-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 123615215

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid (CID 91545254) is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid is CC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid?
The InChIKey is KFWLOZWMHCYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O12S2/c1-11(10(18)19,12-6(14)2-4(8(12)16)26(20,21)22)13-7(15)3-5(9(13)17)27(23,24)25/h2-3,14-17H,1H3,(H,18,19)(H,20,21,22)(H,23,24,25).
What are the key properties of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid?
2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid has a molecular weight of 428.35 g/mol, XLogP of -1.09, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 91545254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).