3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid

C14H16N2O15S2 — CID 123615215

IUPAC3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OCCO)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H16N2O15S2/c17-1-2-31-13(24)14(5-10(20)21,15-8(18)3-6(11(15)22)32(25,26)27)16-9(19)4-7(12(16)23)33(28,29)30/h3-4,17-19,22-23H,1-2,5H2,(H,20,21)(H,25,26,27)(H,28,29,30)
InChIKeyPZESAXAIJIROPT-UHFFFAOYSA-N
MW516.42 g/mol
LogP-2.18
Rot. Bonds9

About 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid

3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid (PubChem CID 123615215) has the molecular formula C14H16N2O15S2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
PubChem CID123615215
Molecular FormulaC14H16N2O15S2
Molecular Weight516.42 g/mol
Exact Mass516.00
IUPAC Name3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OCCO)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H16N2O15S2/c17-1-2-31-13(24)14(5-10(20)21,15-8(18)3-6(11(15)22)32(25,26)27)16-9(19)4-7(12(16)23)33(28,29)30/h3-4,17-19,22-23H,1-2,5H2,(H,20,21)(H,25,26,27)(H,28,29,30)
InChIKeyPZESAXAIJIROPT-UHFFFAOYSA-N
XLogP-2.18
TPSA283.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 5-2.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53809656
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54160979
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54524049
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-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
CID 91545254
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
CID 123240932

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid?
The IUPAC name of 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid (CID 123615215) is 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid?
The canonical SMILES for 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid is O=C(O)CC(C(=O)OCCO)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid?
The InChIKey is PZESAXAIJIROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O15S2/c17-1-2-31-13(24)14(5-10(20)21,15-8(18)3-6(11(15)22)32(25,26)27)16-9(19)4-7(12(16)23)33(28,29)30/h3-4,17-19,22-23H,1-2,5H2,(H,20,21)(H,25,26,27)(H,28,29,30).
What are the key properties of 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid?
3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid has a molecular weight of 516.42 g/mol, XLogP of -2.18, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 123615215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).