(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid

C14H26N4O3 — CID 101277489

IUPAC(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESC=CCCNCCNCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H26N4O3/c1-2-3-6-15-7-8-16-9-10-17-11-12-18-13(19)4-5-14(20)21/h2,4-5,15-17H,1,3,6-12H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyQDSXMZZMCOVFPH-SNAWJCMRSA-N
MW298.39 g/mol
LogP-0.91
Rot. Bonds14

About (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 101277489) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID101277489
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESC=CCCNCCNCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H26N4O3/c1-2-3-6-15-7-8-16-9-10-17-11-12-18-13(19)4-5-14(20)21/h2,4-5,15-17H,1,3,6-12H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyQDSXMZZMCOVFPH-SNAWJCMRSA-N
XLogP-0.91
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Ethylenebis(maleamic Acid)
CID 11107943
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
N,N'-Trimethylenedimaleamic acid
CID 5381201
3-[2-(3-Carboxyprop-2-enoylamino)ethylcarbamoyl]prop-2-enoic acid
CID 6072570
(E)-4-(4-aminobutylamino)-4-oxobut-2-enoic acid
CID 60940617
CID 240623
CID 240623
(Z)-4-[3-(dimethylamino)propylamino]-4-oxobut-2-enoic acid
CID 1549977
(E)-4-[3-[[(E)-4-hydroxy-4-oxo-but-2-enoyl]amino]propylamino]-4-oxo-but-2-enoic acid
CID 5909171
4-[3-(3-Carboxyprop-2-enoylamino)propylamino]-4-oxobut-2-enoic acid
CID 240629
4-[4-(3-Carboxyprop-2-enoylamino)butylamino]-4-oxobut-2-enoic acid
CID 240642
4-(2-Aminoethylamino)-4-oxobut-2-enoic acid
CID 350458

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid (CID 101277489) is (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid is C=CCCNCCNCCNCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is QDSXMZZMCOVFPH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-2-3-6-15-7-8-16-9-10-17-11-12-18-13(19)4-5-14(20)21/h2,4-5,15-17H,1,3,6-12H2,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 298.39 g/mol, XLogP of -0.91, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 101277489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).