(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid

C9H14N2O5 — CID 163282832

IUPAC(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNCCC(=O)O
InChIInChI=1S/C9H14N2O5/c12-7(1-2-8(13)14)11-6-5-10-4-3-9(15)16/h1-2,10H,3-6H2,(H,11,12)(H,13,14)(H,15,16)/b2-1-
InChIKeyVYXXGKILKMMLFM-UPHRSURJSA-N
MW230.22 g/mol
LogP-1.19
Rot. Bonds8

About (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 163282832) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
PubChem CID163282832
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNCCC(=O)O
InChIInChI=1S/C9H14N2O5/c12-7(1-2-8(13)14)11-6-5-10-4-3-9(15)16/h1-2,10H,3-6H2,(H,11,12)(H,13,14)(H,15,16)/b2-1-
InChIKeyVYXXGKILKMMLFM-UPHRSURJSA-N
XLogP-1.19
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.19
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-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277489
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid
CID 101277476
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277455
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid (CID 163282832) is (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCNCCC(=O)O.
What is the InChIKey of (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is VYXXGKILKMMLFM-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14N2O5/c12-7(1-2-8(13)14)11-6-5-10-4-3-9(15)16/h1-2,10H,3-6H2,(H,11,12)(H,13,14)(H,15,16)/b2-1-.
What are the key properties of (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid?
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 230.22 g/mol, XLogP of -1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163282832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).