(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate

C13H15N3O7 — CID 177128193

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H15N3O7/c17-7-1-2-9(18)15-8-10(19)14-6-5-13(22)23-16-11(20)3-4-12(16)21/h1-2,7H,3-6,8H2,(H,14,19)(H,15,18)/b2-1-
InChIKeyQSMYQISLTCZMDD-UPHRSURJSA-N
MW325.28 g/mol
LogP-2.03
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate (PubChem CID 177128193) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate
PubChem CID177128193
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H15N3O7/c17-7-1-2-9(18)15-8-10(19)14-6-5-13(22)23-16-11(20)3-4-12(16)21/h1-2,7H,3-6,8H2,(H,14,19)(H,15,18)/b2-1-
InChIKeyQSMYQISLTCZMDD-UPHRSURJSA-N
XLogP-2.03
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate (CID 177128193) is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate is O=C/C=C\C(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate?
The InChIKey is QSMYQISLTCZMDD-UPHRSURJSA-N. The full InChI is InChI=1S/C13H15N3O7/c17-7-1-2-9(18)15-8-10(19)14-6-5-13(22)23-16-11(20)3-4-12(16)21/h1-2,7H,3-6,8H2,(H,14,19)(H,15,18)/b2-1-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate has a molecular weight of 325.28 g/mol, XLogP of -2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 177128193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).