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

C13H14N2O14S2 — CID 90948924

IUPAC2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H14N2O14S2/c16-7-3-5(30(24,25)26)10(20)14(7)13(12(22)23,2-1-9(18)19)15-8(17)4-6(11(15)21)31(27,28)29/h3-4,16-17,20-21H,1-2H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyATLYTYFQAKIDRV-UHFFFAOYSA-N
MW486.39 g/mol
LogP-1.24
Rot. Bonds8

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

2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid (PubChem CID 90948924) has the molecular formula C13H14N2O14S2 and a molecular weight of 486.39 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
PubChem CID90948924
Molecular FormulaC13H14N2O14S2
Molecular Weight486.39 g/mol
Exact Mass485.99
IUPAC Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H14N2O14S2/c16-7-3-5(30(24,25)26)10(20)14(7)13(12(22)23,2-1-9(18)19)15-8(17)4-6(11(15)21)31(27,28)29/h3-4,16-17,20-21H,1-2H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyATLYTYFQAKIDRV-UHFFFAOYSA-N
XLogP-1.24
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.39
LogP ≤ 5-1.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
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-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90951607
5-[(3-Azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid
CID 91305502
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
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)pentanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid (CID 90948924) is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid is O=C(O)CCC(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)pentanedioic acid?
The InChIKey is ATLYTYFQAKIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O14S2/c16-7-3-5(30(24,25)26)10(20)14(7)13(12(22)23,2-1-9(18)19)15-8(17)4-6(11(15)21)31(27,28)29/h3-4,16-17,20-21H,1-2H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid has a molecular weight of 486.39 g/mol, XLogP of -1.24, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid is sourced from PubChem (CID 90948924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).