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

C13H17N4O8P — CID 118426452

IUPAC[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid
SMILESO=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H17N4O8P/c18-9-1-2-10(19)16(9)8-7-15-26(23,24)14-6-5-13(22)25-17-11(20)3-4-12(17)21/h1-2H,3-8H2,(H3,14,15,23,24)
InChIKeySBEICKCSBJIGBW-UHFFFAOYSA-N
MW388.27 g/mol
LogP-1.81
Rot. Bonds9

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

[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid (PubChem CID 118426452) has the molecular formula C13H17N4O8P and a molecular weight of 388.27 g/mol. Its IUPAC name is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid.

Molecular Properties

Compound Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid
PubChem CID118426452
Molecular FormulaC13H17N4O8P
Molecular Weight388.27 g/mol
Exact Mass388.08
IUPAC Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid
SMILESO=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H17N4O8P/c18-9-1-2-10(19)16(9)8-7-15-26(23,24)14-6-5-13(22)25-17-11(20)3-4-12(17)21/h1-2H,3-8H2,(H3,14,15,23,24)
InChIKeySBEICKCSBJIGBW-UHFFFAOYSA-N
XLogP-1.81
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
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]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid?
The IUPAC name of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid (CID 118426452) is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid.
What is the SMILES notation for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid?
The canonical SMILES for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid is O=C(CCNP(=O)(O)NCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid?
The InChIKey is SBEICKCSBJIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O8P/c18-9-1-2-10(19)16(9)8-7-15-26(23,24)14-6-5-13(22)25-17-11(20)3-4-12(17)21/h1-2H,3-8H2,(H3,14,15,23,24).
What are the key properties of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid?
[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid has a molecular weight of 388.27 g/mol, XLogP of -1.81, 9 rotatable bonds, 3 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]amino]-[2-(2,5-dioxopyrrol-1-yl)ethylamino]phosphinic acid is sourced from PubChem (CID 118426452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).