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

C13H16N3O9P — CID 134451504

IUPAC[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CCN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N3O9P/c17-9-1-2-10(18)15(9)8-7-14(26(22,23)24)6-5-13(21)25-16-11(19)3-4-12(16)20/h1-2H,3-8H2,(H2,22,23,24)
InChIKeyJKIWZXFTPMCVLB-UHFFFAOYSA-N
MW389.26 g/mol
LogP-1.70
Rot. Bonds8

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

[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid (PubChem CID 134451504) has the molecular formula C13H16N3O9P and a molecular weight of 389.26 g/mol. Its IUPAC name is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
PubChem CID134451504
Molecular FormulaC13H16N3O9P
Molecular Weight389.26 g/mol
Exact Mass389.06
IUPAC Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CCN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N3O9P/c17-9-1-2-10(18)15(9)8-7-14(26(22,23)24)6-5-13(21)25-16-11(19)3-4-12(16)20/h1-2H,3-8H2,(H2,22,23,24)
InChIKeyJKIWZXFTPMCVLB-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 [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The IUPAC name of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid (CID 134451504) is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid.
What is the SMILES notation for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The canonical SMILES for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid is O=C(CCN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O.
What is the InChIKey of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The InChIKey is JKIWZXFTPMCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O9P/c17-9-1-2-10(18)15(9)8-7-14(26(22,23)24)6-5-13(21)25-16-11(19)3-4-12(16)20/h1-2H,3-8H2,(H2,22,23,24).
What are the key properties of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]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 [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid is sourced from PubChem (CID 134451504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).