(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C8H12N2O4 — CID 82238994

IUPAC(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H12N2O4/c1-5(8(14)9-2)10-6(11)3-4-7(12)13/h3-5H,1-2H3,(H,9,14)(H,10,11)(H,12,13)/b4-3+
InChIKeyZLVGJVCQDZZHLK-ONEGZZNKSA-N
MW200.19 g/mol
LogP-1.12
Rot. Bonds4

About (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 82238994) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID82238994
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H12N2O4/c1-5(8(14)9-2)10-6(11)3-4-7(12)13/h3-5H,1-2H3,(H,9,14)(H,10,11)(H,12,13)/b4-3+
InChIKeyZLVGJVCQDZZHLK-ONEGZZNKSA-N
XLogP-1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 43545477
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-methyl-2-(methylcarbamothioylamino)propanamide
CID 115588003
(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
CID 150067855
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
CID 54958554
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(2R)-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 94523923
2-methyl-N-[1-[[1-[[1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71340573
(Z)-4-[2-(2-methylpropanoyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 15225454
3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 62232320
2-(chloroamino)-N-methylpropanamide
CID 19827989
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 82238994) is (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CNC(=O)C(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZLVGJVCQDZZHLK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-5(8(14)9-2)10-6(11)3-4-7(12)13/h3-5H,1-2H3,(H,9,14)(H,10,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 200.19 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82238994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).