4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

C14H28N2O6 — CID 58071245

IUPAC4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
SMILESNCCCOCCOCCOCCCNC(=O)CCC(=O)O
InChIInChI=1S/C14H28N2O6/c15-5-1-7-20-9-11-22-12-10-21-8-2-6-16-13(17)3-4-14(18)19/h1-12,15H2,(H,16,17)(H,18,19)
InChIKeyFRJNIHLOMXIQKH-UHFFFAOYSA-N
MW320.39 g/mol
LogP-0.24
Rot. Bonds16

About 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (PubChem CID 58071245) has the molecular formula C14H28N2O6 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
PubChem CID58071245
Molecular FormulaC14H28N2O6
Molecular Weight320.39 g/mol
Exact Mass320.19
IUPAC Name4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
SMILESNCCCOCCOCCOCCCNC(=O)CCC(=O)O
InChIInChI=1S/C14H28N2O6/c15-5-1-7-20-9-11-22-12-10-21-8-2-6-16-13(17)3-4-14(18)19/h1-12,15H2,(H,16,17)(H,18,19)
InChIKeyFRJNIHLOMXIQKH-UHFFFAOYSA-N
XLogP-0.24
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (CID 58071245) is 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is NCCCOCCOCCOCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?
The InChIKey is FRJNIHLOMXIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O6/c15-5-1-7-20-9-11-22-12-10-21-8-2-6-16-13(17)3-4-14(18)19/h1-12,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?
4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid has a molecular weight of 320.39 g/mol, XLogP of -0.24, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58071245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).