(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate

C13H16N4O7 — CID 147640397

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
SMILESNC(O)N(CCN1C(=O)C=CC1=O)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N4O7/c14-13(23)15(5-6-16-8(18)1-2-9(16)19)7-12(22)24-17-10(20)3-4-11(17)21/h1-2,13,23H,3-7,14H2
InChIKeyGHMOBNDXAWYGGO-UHFFFAOYSA-N
MW340.29 g/mol
LogP-2.94
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate (PubChem CID 147640397) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
PubChem CID147640397
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
SMILESNC(O)N(CCN1C(=O)C=CC1=O)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N4O7/c14-13(23)15(5-6-16-8(18)1-2-9(16)19)7-12(22)24-17-10(20)3-4-11(17)21/h1-2,13,23H,3-7,14H2
InChIKeyGHMOBNDXAWYGGO-UHFFFAOYSA-N
XLogP-2.94
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate (CID 147640397) is (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate is NC(O)N(CCN1C(=O)C=CC1=O)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The InChIKey is GHMOBNDXAWYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7/c14-13(23)15(5-6-16-8(18)1-2-9(16)19)7-12(22)24-17-10(20)3-4-11(17)21/h1-2,13,23H,3-7,14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate has a molecular weight of 340.29 g/mol, XLogP of -2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[amino(hydroxy)methyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate is sourced from PubChem (CID 147640397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).