[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate

C10H13N3O5 — CID 89054837

IUPAC[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)ONCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13N3O5/c11-7(14)1-4-10(17)18-12-5-6-13-8(15)2-3-9(13)16/h2-3,12H,1,4-6H2,(H2,11,14)
InChIKeyHYZPBVLDVFFDPX-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.78
Rot. Bonds7

About [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate

[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate (PubChem CID 89054837) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
PubChem CID89054837
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)ONCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13N3O5/c11-7(14)1-4-10(17)18-12-5-6-13-8(15)2-3-9(13)16/h2-3,12H,1,4-6H2,(H2,11,14)
InChIKeyHYZPBVLDVFFDPX-UHFFFAOYSA-N
XLogP-1.78
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
(2,5-Dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
CID 58629999
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
(2,5-Dioxopyrrol-1-yl) 4-aminobutanoate
CID 123609426
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
[(4-Amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 139935555
[(4-Amino-4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 174705364
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] propanoate
CID 175387478

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate (CID 89054837) is [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate is NC(=O)CCC(=O)ONCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate?
The InChIKey is HYZPBVLDVFFDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c11-7(14)1-4-10(17)18-12-5-6-13-8(15)2-3-9(13)16/h2-3,12H,1,4-6H2,(H2,11,14).
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate?
[2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate has a molecular weight of 255.23 g/mol, XLogP of -1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate is sourced from PubChem (CID 89054837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).