(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid

C8H9NO6 — CID 91316128

IUPAC(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C8H9NO6/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,10-11H,3H2,(H,12,13)(H,14,15)/t4-/m0/s1
InChIKeyUXUMACNTISYQAM-BYPYZUCNSA-N
MW215.16 g/mol
LogP-0.00
Rot. Bonds4

About (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid

(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid (PubChem CID 91316128) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
PubChem CID91316128
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C8H9NO6/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,10-11H,3H2,(H,12,13)(H,14,15)/t4-/m0/s1
InChIKeyUXUMACNTISYQAM-BYPYZUCNSA-N
XLogP-0.00
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid (CID 91316128) is (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid is O=C(O)C[C@@H](C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The InChIKey is UXUMACNTISYQAM-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9NO6/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,10-11H,3H2,(H,12,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid has a molecular weight of 215.16 g/mol, XLogP of -0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid is sourced from PubChem (CID 91316128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).