4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C13H23NO7 — CID 137319794

IUPAC4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCOCCOCC1CO1
InChIInChI=1S/C13H23NO7/c15-12(1-2-13(16)17)14-3-4-18-5-6-19-7-8-20-9-11-10-21-11/h11H,1-10H2,(H,14,15)(H,16,17)
InChIKeyIRQBKPXFMOEQNL-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.58
Rot. Bonds14

About 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 137319794) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID137319794
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCOCCOCC1CO1
InChIInChI=1S/C13H23NO7/c15-12(1-2-13(16)17)14-3-4-18-5-6-19-7-8-20-9-11-10-21-11/h11H,1-10H2,(H,14,15)(H,16,17)
InChIKeyIRQBKPXFMOEQNL-UHFFFAOYSA-N
XLogP-0.58
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

alpha,omega-Bis{2-[(3-carboxy-1-oxopropyl)amino]ethyl}polyethylene glycol
CID 90165985
4-Oxo-4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]butanoic acid
CID 6605253
Poly(oxy-1,2-ethanediyl), alpha-[2-[(3-carboxy-1-oxopropyl)amino]ethyl]-omega-methoxy-
CID 59127027
4-(2-((3-Carboxypropanoyl)amino)ethoxy)-4-oxobutanoic acid
CID 330270
4-Oxo-4-(2-propoxyethylamino)butanoic acid
CID 2734186
(2S,3S)-3-(Propylcarbamoyl)-oxirane-2-carboxylic acid
CID 19103158
3-(Ethylcarbamoyl)oxirane-2-carboxylic acid
CID 20499832
2-[2-[2-[2-[[4-(2,3-Diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 20654296
2,3-Diacetyloxypropyl 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
CID 20654308
4-[2-(2-Hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 22689023
(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
CID 22850132
4-(2-Ethoxyethylamino)-4-oxobutanoic acid
CID 43591134

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 137319794) is 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOCCOCCOCC1CO1.
What is the InChIKey of 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is IRQBKPXFMOEQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7/c15-12(1-2-13(16)17)14-3-4-18-5-6-19-7-8-20-9-11-10-21-11/h11H,1-10H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 305.33 g/mol, XLogP of -0.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 137319794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).