(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid

C13H24N4O3 — CID 101277476

IUPAC(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid
SMILESC/C=C/NCCNCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H24N4O3/c1-2-5-14-6-7-15-8-9-16-10-11-17-12(18)3-4-13(19)20/h2-5,14-16H,6-11H2,1H3,(H,17,18)(H,19,20)/b4-3+,5-2+
InChIKeyPRZISGIJRBLRLK-JWVZGZSZSA-N
MW284.36 g/mol
LogP-0.95
Rot. Bonds12

About (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid

(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid (PubChem CID 101277476) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid
PubChem CID101277476
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid
SMILESC/C=C/NCCNCCNCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H24N4O3/c1-2-5-14-6-7-15-8-9-16-10-11-17-12(18)3-4-13(19)20/h2-5,14-16H,6-11H2,1H3,(H,17,18)(H,19,20)/b4-3+,5-2+
InChIKeyPRZISGIJRBLRLK-JWVZGZSZSA-N
XLogP-0.95
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid
CID 101277231
(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277455
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
CID 163282832
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277489
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 129202482

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid (CID 101277476) is (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid is C/C=C/NCCNCCNCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid?
The InChIKey is PRZISGIJRBLRLK-JWVZGZSZSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-2-5-14-6-7-15-8-9-16-10-11-17-12(18)3-4-13(19)20/h2-5,14-16H,6-11H2,1H3,(H,17,18)(H,19,20)/b4-3+,5-2+.
What are the key properties of (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid?
(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid has a molecular weight of 284.36 g/mol, XLogP of -0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid is sourced from PubChem (CID 101277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).