(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H18N2O4 — CID 55167729

IUPAC(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC(=O)NC)C(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-5-13(6-9(14)12-4)10(15)7(2)8(3)11(16)17/h5-6H2,1-4H3,(H,12,14)(H,16,17)/b8-7-
InChIKeyDLNGDBMJTDYXAV-FPLPWBNLSA-N
MW242.27 g/mol
LogP0.00
Rot. Bonds5

About (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167729) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167729
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC(=O)NC)C(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-5-13(6-9(14)12-4)10(15)7(2)8(3)11(16)17/h5-6H2,1-4H3,(H,12,14)(H,16,17)/b8-7-
InChIKeyDLNGDBMJTDYXAV-FPLPWBNLSA-N
XLogP0.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

dimethyl-N-n-propylmaleamic acid
CID 63267033
4-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992523
2,3-Dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid
CID 76993095
(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
CID 143023762
(Z)-4-(butan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267116
(Z)-4-(ethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267165
(Z)-4-(butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267167
N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 88361693
(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
CID 89273238
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
CID 89273399
(Z)-2,3-dimethyl-4-oxo-4-(2-oxoethylamino)but-2-enoic acid
CID 89326472
4-[Ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
CID 123398193

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167729) is (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC(=O)NC)C(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DLNGDBMJTDYXAV-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-13(6-9(14)12-4)10(15)7(2)8(3)11(16)17/h5-6H2,1-4H3,(H,12,14)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).