[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate

C11H13N3O6 — CID 174705364

IUPAC[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H13N3O6/c12-7(15)1-2-8(16)13-20-11(19)5-6-14-9(17)3-4-10(14)18/h3-4H,1-2,5-6H2,(H2,12,15)(H,13,16)
InChIKeyUNINOPNMDDNAEM-UHFFFAOYSA-N
MW283.24 g/mol
LogP-1.86
Rot. Bonds6

About [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate

[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 174705364) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID174705364
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H13N3O6/c12-7(15)1-2-8(16)13-20-11(19)5-6-14-9(17)3-4-10(14)18/h3-4H,1-2,5-6H2,(H2,12,15)(H,13,16)
InChIKeyUNINOPNMDDNAEM-UHFFFAOYSA-N
XLogP-1.86
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 4620597
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
2,5-Dioxopyrrolidin-1-yl N-acryloyl-beta-alaninate
CID 15576771
4-(2,5-dioxopyrrol-1-yl)-N-hydroxybutanamide
CID 20274821
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 23506201
3-Maleimidopropionic acid maleimido ester
CID 24976080
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66895472
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
Acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 87930241
(2,5-Dioxopyrrolidin-1-yl) 3-(1-oxido-2,5-dioxopyrrol-1-ium-1-yl)propanoate
CID 88195469
(2,5-Dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
CID 88897196
2,5-Dioxopyrrolidin-1-yl 3-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoate
CID 88917925

Frequently Asked Questions

What is the IUPAC name of [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 174705364) is [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate is NC(=O)CCC(=O)NOC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is UNINOPNMDDNAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c12-7(15)1-2-8(16)13-20-11(19)5-6-14-9(17)3-4-10(14)18/h3-4H,1-2,5-6H2,(H2,12,15)(H,13,16).
What are the key properties of [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate?
[(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 283.24 g/mol, XLogP of -1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 174705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).