2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid

C13H14N2O8 — CID 54169682

IUPAC2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C13H14N2O8/c16-7-1-2-8(17)14(7)13(12(22)23,6-5-11(20)21)15-9(18)3-4-10(15)19/h1-4,16-19H,5-6H2,(H,20,21)(H,22,23)
InChIKeyOUCZGGJOROUMGS-UHFFFAOYSA-N
MW326.26 g/mol
LogP0.26
Rot. Bonds6

About 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid

2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid (PubChem CID 54169682) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
PubChem CID54169682
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C13H14N2O8/c16-7-1-2-8(17)14(7)13(12(22)23,6-5-11(20)21)15-9(18)3-4-10(15)19/h1-4,16-19H,5-6H2,(H,20,21)(H,22,23)
InChIKeyOUCZGGJOROUMGS-UHFFFAOYSA-N
XLogP0.26
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.26
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
2,2-Bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
CID 90705432
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846
(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
CID 91360017
2,2-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedial
CID 53755775
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
2,2,3,3-Tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54068233

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid (CID 54169682) is 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The InChIKey is OUCZGGJOROUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O8/c16-7-1-2-8(17)14(7)13(12(22)23,6-5-11(20)21)15-9(18)3-4-10(15)19/h1-4,16-19H,5-6H2,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid has a molecular weight of 326.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid is sourced from PubChem (CID 54169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).