(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate

C15H20N2O7 — CID 90866294

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate
SMILESC#CCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H20N2O7/c1-2-3-12(18)16-7-9-23-11-10-22-8-6-15(21)24-17-13(19)4-5-14(17)20/h1,4-5,19-20H,3,6-11H2,(H,16,18)
InChIKeyVCQDIAMUVHYFFT-UHFFFAOYSA-N
MW340.33 g/mol
LogP-0.58
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate (PubChem CID 90866294) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate
PubChem CID90866294
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate
SMILESC#CCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H20N2O7/c1-2-3-12(18)16-7-9-23-11-10-22-8-6-15(21)24-17-13(19)4-5-14(17)20/h1,4-5,19-20H,3,6-11H2,(H,16,18)
InChIKeyVCQDIAMUVHYFFT-UHFFFAOYSA-N
XLogP-0.58
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-dihydroxypyrrol-1-yl) (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54498416
(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54498417
(2,5-Dihydroxypyrrol-1-yl) 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76143141
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90685216
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
CID 90688224
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
CID 90695646
(2,5-dihydroxypyrrol-1-yl) (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90695787
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
CID 90695892
(2,5-Dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
CID 90721858
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90726768
(2,5-Dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate
CID 90729040

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate (CID 90866294) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate is C#CCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate?
The InChIKey is VCQDIAMUVHYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-2-3-12(18)16-7-9-23-11-10-22-8-6-15(21)24-17-13(19)4-5-14(17)20/h1,4-5,19-20H,3,6-11H2,(H,16,18).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate has a molecular weight of 340.33 g/mol, XLogP of -0.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 90866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).