(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

C7H10N2O4 — CID 43529042

IUPAC(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10N2O4/c1-8-6(11)4-9-5(10)2-3-7(12)13/h2-3H,4H2,1H3,(H,8,11)(H,9,10)(H,12,13)/b3-2+
InChIKeyPRVWSRIQNBTXON-NSCUHMNNSA-N
MW186.17 g/mol
LogP-1.51
Rot. Bonds4

About (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43529042) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
PubChem CID43529042
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10N2O4/c1-8-6(11)4-9-5(10)2-3-7(12)13/h2-3H,4H2,1H3,(H,8,11)(H,9,10)(H,12,13)/b3-2+
InChIKeyPRVWSRIQNBTXON-NSCUHMNNSA-N
XLogP-1.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-[[2-(methylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 43529039
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
2-(ethylcarbamoylamino)-N-methylacetamide
CID 115575880
(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
4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 82238994
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (CID 43529042) is (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is CNC(=O)CNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is PRVWSRIQNBTXON-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-8-6(11)4-9-5(10)2-3-7(12)13/h2-3H,4H2,1H3,(H,8,11)(H,9,10)(H,12,13)/b3-2+.
What are the key properties of (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 186.17 g/mol, XLogP of -1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43529042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).