[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid

C13H16N3O9P — CID 134451497

IUPAC[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid
SMILESO=C(CN(CCCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N3O9P/c17-9-2-3-10(18)15(9)7-1-6-14(26(22,23)24)8-13(21)25-16-11(19)4-5-12(16)20/h2-3H,1,4-8H2,(H2,22,23,24)
InChIKeyQRGZJPQGCBQZKN-UHFFFAOYSA-N
MW389.26 g/mol
LogP-1.70
Rot. Bonds8

About [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid

[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid (PubChem CID 134451497) has the molecular formula C13H16N3O9P and a molecular weight of 389.26 g/mol. Its IUPAC name is [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid
PubChem CID134451497
Molecular FormulaC13H16N3O9P
Molecular Weight389.26 g/mol
Exact Mass389.06
IUPAC Name[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid
SMILESO=C(CN(CCCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N3O9P/c17-9-2-3-10(18)15(9)7-1-6-14(26(22,23)24)8-13(21)25-16-11(19)4-5-12(16)20/h2-3H,1,4-8H2,(H2,22,23,24)
InChIKeyQRGZJPQGCBQZKN-UHFFFAOYSA-N
XLogP-1.70
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid?
The IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid (CID 134451497) is [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid.
What is the SMILES notation for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid?
The canonical SMILES for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid is O=C(CN(CCCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O.
What is the InChIKey of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid?
The InChIKey is QRGZJPQGCBQZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O9P/c17-9-2-3-10(18)15(9)7-1-6-14(26(22,23)24)8-13(21)25-16-11(19)4-5-12(16)20/h2-3H,1,4-8H2,(H2,22,23,24).
What are the key properties of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid?
[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid has a molecular weight of 389.26 g/mol, XLogP of -1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propyl]amino]phosphonic acid is sourced from PubChem (CID 134451497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).