2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid

C14H20N2O7 — CID 59709134

IUPAC2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O7/c17-11(9-22-7-8-23-10-14(20)21)15-5-1-2-6-16-12(18)3-4-13(16)19/h3-4H,1-2,5-10H2,(H,15,17)(H,20,21)
InChIKeyNGKDJPOJCFYBJP-UHFFFAOYSA-N
MW328.32 g/mol
LogP-1.07
Rot. Bonds12

About 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 59709134) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID59709134
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O7/c17-11(9-22-7-8-23-10-14(20)21)15-5-1-2-6-16-12(18)3-4-13(16)19/h3-4H,1-2,5-10H2,(H,15,17)(H,20,21)
InChIKeyNGKDJPOJCFYBJP-UHFFFAOYSA-N
XLogP-1.07
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 59709134) is 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is NGKDJPOJCFYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7/c17-11(9-22-7-8-23-10-14(20)21)15-5-1-2-6-16-12(18)3-4-13(16)19/h3-4H,1-2,5-10H2,(H,15,17)(H,20,21).
What are the key properties of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 328.32 g/mol, XLogP of -1.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 59709134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).