3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid

C15H24N2O7 — CID 123443469

IUPAC3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
SMILESCc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O
InChIInChI=1S/C15H24N2O7/c1-11-10-13(19)17(15(11)22)5-2-12(18)16-4-7-24-9-8-23-6-3-14(20)21/h10,19,22H,2-9H2,1H3,(H,16,18)(H,20,21)
InChIKeyIUJWRGFMVGNDNR-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.22
Rot. Bonds12

About 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid (PubChem CID 123443469) has the molecular formula C15H24N2O7 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
PubChem CID123443469
Molecular FormulaC15H24N2O7
Molecular Weight344.36 g/mol
Exact Mass344.16
IUPAC Name3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
SMILESCc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O
InChIInChI=1S/C15H24N2O7/c1-11-10-13(19)17(15(11)22)5-2-12(18)16-4-7-24-9-8-23-6-3-14(20)21/h10,19,22H,2-9H2,1H3,(H,16,18)(H,20,21)
InChIKeyIUJWRGFMVGNDNR-UHFFFAOYSA-N
XLogP0.22
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90685216
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-propylpropanamide
CID 90740310
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90758430
N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 90823851
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate
CID 90824032
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate
CID 90866294
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 90947988
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 91000341
2-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N'-(2-hydroxyethyl)-N-methylbutanediamide
CID 91082899
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylbutanamide
CID 91091349
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate
CID 91186416

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid (CID 123443469) is 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid is Cc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O.
What is the InChIKey of 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
The InChIKey is IUJWRGFMVGNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O7/c1-11-10-13(19)17(15(11)22)5-2-12(18)16-4-7-24-9-8-23-6-3-14(20)21/h10,19,22H,2-9H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid has a molecular weight of 344.36 g/mol, XLogP of 0.22, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123443469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).