2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid

C9H9F3N2O8S — CID 123316549

IUPAC2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C9H9F3N2O8S/c1-3(13-8(18)9(10,11)12)7(17)22-14-5(15)2-4(6(14)16)23(19,20)21/h2-3,15-16H,1H3,(H,13,18)(H,19,20,21)/t3-/m0/s1
InChIKeyYDYNEGHUADQUDH-VKHMYHEASA-N
MW362.24 g/mol
LogP-0.83
Rot. Bonds4

About 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid (PubChem CID 123316549) has the molecular formula C9H9F3N2O8S and a molecular weight of 362.24 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
PubChem CID123316549
Molecular FormulaC9H9F3N2O8S
Molecular Weight362.24 g/mol
Exact Mass362.00
IUPAC Name2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C9H9F3N2O8S/c1-3(13-8(18)9(10,11)12)7(17)22-14-5(15)2-4(6(14)16)23(19,20)21/h2-3,15-16H,1H3,(H,13,18)(H,19,20,21)/t3-/m0/s1
InChIKeyYDYNEGHUADQUDH-VKHMYHEASA-N
XLogP-0.83
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 5-0.83
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

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
2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid
CID 123953433
2-[(2-Acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
CID 54128325
1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
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
1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123721025

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid (CID 123316549) is 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid is C[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid?
The InChIKey is YDYNEGHUADQUDH-VKHMYHEASA-N. The full InChI is InChI=1S/C9H9F3N2O8S/c1-3(13-8(18)9(10,11)12)7(17)22-14-5(15)2-4(6(14)16)23(19,20)21/h2-3,15-16H,1H3,(H,13,18)(H,19,20,21)/t3-/m0/s1.
What are the key properties of 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid has a molecular weight of 362.24 g/mol, XLogP of -0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123316549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).