2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid

C12H14F3N3O9S — CID 123516183

IUPAC2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
SMILESO=C(CCNC(=O)C(F)(F)F)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14F3N3O9S/c13-12(14,15)11(23)17-3-1-7(19)16-4-2-9(21)27-18-8(20)5-6(10(18)22)28(24,25)26/h5,20,22H,1-4H2,(H,16,19)(H,17,23)(H,24,25,26)
InChIKeyZMSVGCQHYCEABT-UHFFFAOYSA-N
MW433.32 g/mol
LogP-1.32
Rot. Bonds8

About 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid

2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid (PubChem CID 123516183) has the molecular formula C12H14F3N3O9S and a molecular weight of 433.32 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
PubChem CID123516183
Molecular FormulaC12H14F3N3O9S
Molecular Weight433.32 g/mol
Exact Mass433.04
IUPAC Name2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
SMILESO=C(CCNC(=O)C(F)(F)F)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H14F3N3O9S/c13-12(14,15)11(23)17-3-1-7(19)16-4-2-9(21)27-18-8(20)5-6(10(18)22)28(24,25)26/h5,20,22H,1-4H2,(H,16,19)(H,17,23)(H,24,25,26)
InChIKeyZMSVGCQHYCEABT-UHFFFAOYSA-N
XLogP-1.32
TPSA184.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
1-[4,4,5,5,6,6,7,7,8,8,9,9-Dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91476457
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
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
1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
1-[3-(2,5-Dioxopyrrol-1-yl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91182632
1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123179918
1-(2-Aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123449354
1-[3-[[2-(2,6-Dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123569595

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid (CID 123516183) is 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid is O=C(CCNC(=O)C(F)(F)F)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid?
The InChIKey is ZMSVGCQHYCEABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O9S/c13-12(14,15)11(23)17-3-1-7(19)16-4-2-9(21)27-18-8(20)5-6(10(18)22)28(24,25)26/h5,20,22H,1-4H2,(H,16,19)(H,17,23)(H,24,25,26).
What are the key properties of 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid has a molecular weight of 433.32 g/mol, XLogP of -1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid is sourced from PubChem (CID 123516183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).