(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid

C10H12N2O6 — CID 11107943

IUPAC(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-4H,5-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/b3-1-,4-2-
InChIKeyOYNNHEMQCZQNEW-CCAGOZQPSA-N
MW256.21 g/mol
LogP-1.50
Rot. Bonds7

About (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 11107943) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID11107943
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-4H,5-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/b3-1-,4-2-
InChIKeyOYNNHEMQCZQNEW-CCAGOZQPSA-N
XLogP-1.50
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
CID 163282832
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid
CID 101277231
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277489
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid (CID 11107943) is (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is OYNNHEMQCZQNEW-CCAGOZQPSA-N. The full InChI is InChI=1S/C10H12N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-4H,5-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/b3-1-,4-2-.
What are the key properties of (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 256.21 g/mol, XLogP of -1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).