1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate

C14H23NO5 — CID 126492306

IUPAC1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)C(C)C
InChIInChI=1S/C14H23NO5/c1-5-12(16)15-11(10(3)4)9-20-14(18)8-7-13(17)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16)/b8-7+
InChIKeyGPHLDWLEROUSFI-BQYQJAHWSA-N
MW285.34 g/mol
LogP1.20
Rot. Bonds8

About 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate (PubChem CID 126492306) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
PubChem CID126492306
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)C(C)C
InChIInChI=1S/C14H23NO5/c1-5-12(16)15-11(10(3)4)9-20-14(18)8-7-13(17)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16)/b8-7+
InChIKeyGPHLDWLEROUSFI-BQYQJAHWSA-N
XLogP1.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492353
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
2-bromopropane;diethyl but-2-enedioate
CID 158645585
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
N-(1-methoxy-4-methylpentan-3-yl)propanamide
CID 163271813
bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
CID 126492726
1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
CID 6054436
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate (CID 126492306) is 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate?
The InChIKey is GPHLDWLEROUSFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-12(16)15-11(10(3)4)9-20-14(18)8-7-13(17)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16)/b8-7+.
What are the key properties of 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate has a molecular weight of 285.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).