2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid

C13H18N2O7 — CID 59709133

IUPAC2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O7/c16-10(14-9-13(19)20)3-5-21-7-8-22-6-4-15-11(17)1-2-12(15)18/h1-2H,3-9H2,(H,14,16)(H,19,20)
InChIKeyZNZZKQMUVCLSSY-UHFFFAOYSA-N
MW314.29 g/mol
LogP-1.46
Rot. Bonds11

About 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid

2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid (PubChem CID 59709133) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid
PubChem CID59709133
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O7/c16-10(14-9-13(19)20)3-5-21-7-8-22-6-4-15-11(17)1-2-12(15)18/h1-2H,3-9H2,(H,14,16)(H,19,20)
InChIKeyZNZZKQMUVCLSSY-UHFFFAOYSA-N
XLogP-1.46
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

19-Maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecanoic Acid
CID 51340949
2-(2-(2-((3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)amino)ethoxy)ethoxy)acetic acid
CID 91667273
3-[2-[2-[[3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]amino]ethoxy]ethoxy]propanoic acid
CID 24768092
N-(2-aminoethyl)-3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanamide;2,2,2-trifluoroacetic acid
CID 124091764
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 134608618
Fluoro 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 167261944
2-[3-[2-[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoyl-fluoroamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetic acid
CID 144673870
N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide 2,2,2-trifluoroacetate
CID 154704936
Mal-amido-PEG8-acid
CID 51340955
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (2S)-2-amino-3-hydroxypropanoate
CID 54390786
4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide
CID 58290201
3-[2-[2-[2-(2,5-Dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanamide
CID 58685972

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid (CID 59709133) is 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid is O=C(O)CNC(=O)CCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid?
The InChIKey is ZNZZKQMUVCLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c16-10(14-9-13(19)20)3-5-21-7-8-22-6-4-15-11(17)1-2-12(15)18/h1-2H,3-9H2,(H,14,16)(H,19,20).
What are the key properties of 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid?
2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid has a molecular weight of 314.29 g/mol, XLogP of -1.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]acetic acid is sourced from PubChem (CID 59709133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).