(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C11H18N2O4 — CID 43295254

IUPAC(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCN(C)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-4-5-8-13(2)11(17)12-9(14)6-7-10(15)16/h6-7H,3-5,8H2,1-2H3,(H,15,16)(H,12,14,17)/b7-6+
InChIKeyLTKFPJUUXBNTNT-VOTSOKGWSA-N
MW242.27 g/mol
LogP0.99
Rot. Bonds6

About (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43295254) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID43295254
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCN(C)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-4-5-8-13(2)11(17)12-9(14)6-7-10(15)16/h6-7H,3-5,8H2,1-2H3,(H,15,16)(H,12,14,17)/b7-6+
InChIKeyLTKFPJUUXBNTNT-VOTSOKGWSA-N
XLogP0.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55008816
(E)-4-oxo-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]but-2-enoic acid
CID 55008969
(E)-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 60892369
(E)-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 65537526
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76206032
4-Oxo-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]but-2-enoic acid
CID 76206035
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77073313
(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
CID 113327780
(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
CID 115520460
(E)-4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 116315660
(Z)-4-(methylcarbamoylamino)-4-oxobut-2-enoic acid
CID 12418731
4-[1-(3-Carboxyprop-2-enoylamino)nonadecylamino]-4-oxobut-2-enoic acid
CID 53771059

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 43295254) is (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CCCCCN(C)C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LTKFPJUUXBNTNT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-4-5-8-13(2)11(17)12-9(14)6-7-10(15)16/h6-7H,3-5,8H2,1-2H3,(H,15,16)(H,12,14,17)/b7-6+.
What are the key properties of (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43295254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).