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

C12H15N3O6 — CID 139935555

IUPAC[(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H15N3O6/c13-8(16)3-4-9(17)14-21-12(20)2-1-7-15-10(18)5-6-11(15)19/h5-6H,1-4,7H2,(H2,13,16)(H,14,17)
InChIKeyAWGTYLIIWAMRMK-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.47
Rot. Bonds7

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

[(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 139935555) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID139935555
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name[(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESNC(=O)CCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H15N3O6/c13-8(16)3-4-9(17)14-21-12(20)2-1-7-15-10(18)5-6-11(15)19/h5-6H,1-4,7H2,(H2,13,16)(H,14,17)
InChIKeyAWGTYLIIWAMRMK-UHFFFAOYSA-N
XLogP-1.47
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.47
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

N-(gamma-Maleimidobutyryloxy)succinimide
CID 133440
Sodium 4-maleimidobutyrate
CID 121347902
(2,5-Dioxopyrrolidin-1-yl) 4-(prop-2-enoylamino)butanoate
CID 11161120
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
4-(2,5-dioxopyrrol-1-yl)-N-hydroxybutanamide
CID 20274821
Thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 21351005
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
[(4-Amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 24763224
(2,5-Dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
CID 58629999
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 69254513
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87930817

Frequently Asked Questions

What is the IUPAC name of [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 139935555) is [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate is NC(=O)CCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is AWGTYLIIWAMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c13-8(16)3-4-9(17)14-21-12(20)2-1-7-15-10(18)5-6-11(15)19/h5-6H,1-4,7H2,(H2,13,16)(H,14,17).
What are the key properties of [(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[(4-amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 297.27 g/mol, XLogP of -1.47, 7 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] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 139935555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).