(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid

C12H17N3O5 — CID 67252116

IUPAC(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid
SMILESCC(CCNC(=O)/C=C/C(=O)O)C1NC(=O)CNC1=O
InChIInChI=1S/C12H17N3O5/c1-7(11-12(20)14-6-9(17)15-11)4-5-13-8(16)2-3-10(18)19/h2-3,7,11H,4-6H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)/b3-2+
InChIKeyQMLATVYDRFSEQD-NSCUHMNNSA-N
MW283.28 g/mol
LogP-1.62
Rot. Bonds6

About (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid

(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid (PubChem CID 67252116) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid
PubChem CID67252116
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid
SMILESCC(CCNC(=O)/C=C/C(=O)O)C1NC(=O)CNC1=O
InChIInChI=1S/C12H17N3O5/c1-7(11-12(20)14-6-9(17)15-11)4-5-13-8(16)2-3-10(18)19/h2-3,7,11H,4-6H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)/b3-2+
InChIKeyQMLATVYDRFSEQD-NSCUHMNNSA-N
XLogP-1.62
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid (CID 67252116) is (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid is CC(CCNC(=O)/C=C/C(=O)O)C1NC(=O)CNC1=O.
What is the InChIKey of (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid?
The InChIKey is QMLATVYDRFSEQD-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(11-12(20)14-6-9(17)15-11)4-5-13-8(16)2-3-10(18)19/h2-3,7,11H,4-6H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)/b3-2+.
What are the key properties of (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid?
(E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(3,6-dioxopiperazin-2-yl)butylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67252116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).