1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C16H25N3O8S — CID 123569595

IUPAC1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC1CCCC(C)N1CC(=O)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H25N3O8S/c1-10-4-3-5-11(2)18(10)9-13(20)17-7-6-15(22)27-19-14(21)8-12(16(19)23)28(24,25)26/h8,10-11,21,23H,3-7,9H2,1-2H3,(H,17,20)(H,24,25,26)
InChIKeyLSBKEHNAFXJSKG-UHFFFAOYSA-N
MW419.46 g/mol
LogP-0.13
Rot. Bonds7

About 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 123569595) has the molecular formula C16H25N3O8S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID123569595
Molecular FormulaC16H25N3O8S
Molecular Weight419.46 g/mol
Exact Mass419.14
IUPAC Name1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC1CCCC(C)N1CC(=O)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H25N3O8S/c1-10-4-3-5-11(2)18(10)9-13(20)17-7-6-15(22)27-19-14(21)8-12(16(19)23)28(24,25)26/h8,10-11,21,23H,3-7,9H2,1-2H3,(H,17,20)(H,24,25,26)
InChIKeyLSBKEHNAFXJSKG-UHFFFAOYSA-N
XLogP-0.13
TPSA158.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[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
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-di((113C)methyl)(2,6-13C2)azinan-1-yl]acetyl](15N)amino]propanoate
CID 90706550
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl](15N)amino](2,3-13C2)propanoate
CID 90762785
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]propanoate
CID 90782423
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino](313C)propanoate
CID 90874417
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2-methyl-6-(113C)methylpiperidin-1-yl]acetyl](15N)amino]propanoate
CID 90946399
(2,5-Dihydroxypyrrol-1-yl) 3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
CID 90953872
(2,5-dihydroxypyrrol-1-yl) 3-[[2-(2,6-dimethyl(213C)azinan-1-yl)acetyl]amino]propanoate
CID 91187577
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
CID 91208863

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 123569595) is 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is CC1CCCC(C)N1CC(=O)NCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is LSBKEHNAFXJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8S/c1-10-4-3-5-11(2)18(10)9-13(20)17-7-6-15(22)27-19-14(21)8-12(16(19)23)28(24,25)26/h8,10-11,21,23H,3-7,9H2,1-2H3,(H,17,20)(H,24,25,26).
What are the key properties of 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 419.46 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123569595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).