1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C6H8N2O7S — CID 123449354

IUPAC1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C6H8N2O7S/c7-2-5(10)15-8-4(9)1-3(6(8)11)16(12,13)14/h1,9,11H,2,7H2,(H,12,13,14)
InChIKeyGMMJUEKQARYXDG-UHFFFAOYSA-N
MW252.20 g/mol
LogP-1.94
Rot. Bonds3

About 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 123449354) has the molecular formula C6H8N2O7S and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID123449354
Molecular FormulaC6H8N2O7S
Molecular Weight252.20 g/mol
Exact Mass252.01
IUPAC Name1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C6H8N2O7S/c7-2-5(10)15-8-4(9)1-3(6(8)11)16(12,13)14/h1,9,11H,2,7H2,(H,12,13,14)
InChIKeyGMMJUEKQARYXDG-UHFFFAOYSA-N
XLogP-1.94
TPSA152.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
2,5-Dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123516183
2,5-Dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
CID 123693710
2,5-Dihydroxy-1-[3-[(2,2,2-trifluoroacetyl)amino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123779287
[3-(Disulfanyl)-2,5-dihydroxypyrrol-1-yl] propanoate
CID 53666617
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
1-Formyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53754870
2,5-Dihydroxy-1-methoxypyrrole-3-sulfonic acid
CID 53988093
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 123449354) is 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid is NCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is GMMJUEKQARYXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O7S/c7-2-5(10)15-8-4(9)1-3(6(8)11)16(12,13)14/h1,9,11H,2,7H2,(H,12,13,14).
What are the key properties of 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 252.20 g/mol, XLogP of -1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123449354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).