[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C15H16Cl2N2O4 — CID 46790952

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(C)C(OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C15H16Cl2N2O4/c1-8(2)13(14(21)19-15(18)22)23-12(20)6-4-9-3-5-10(16)7-11(9)17/h3-8,13H,1-2H3,(H3,18,19,21,22)/b6-4+
InChIKeyQMXJSVDBAYFANE-GQCTYLIASA-N
MW359.21 g/mol
LogP2.77
Rot. Bonds5

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 46790952) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID46790952
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(C)C(OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C15H16Cl2N2O4/c1-8(2)13(14(21)19-15(18)22)23-12(20)6-4-9-3-5-10(16)7-11(9)17/h3-8,13H,1-2H3,(H3,18,19,21,22)/b6-4+
InChIKeyQMXJSVDBAYFANE-GQCTYLIASA-N
XLogP2.77
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate 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

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605762
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653811
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712550
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2464579
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789289
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 46790952) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CC(C)C(OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is QMXJSVDBAYFANE-GQCTYLIASA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-8(2)13(14(21)19-15(18)22)23-12(20)6-4-9-3-5-10(16)7-11(9)17/h3-8,13H,1-2H3,(H3,18,19,21,22)/b6-4+.
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 359.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 46790952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).