methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate

C15H23NO5 — CID 101473302

IUPACmethyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C\NC(=O)[C@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C15H23NO5/c1-14(2)10-20-15(3,4)21-12(14)13(18)16-9-7-6-8-11(17)19-5/h6-9,12H,10H2,1-5H3,(H,16,18)/b8-6+,9-7-/t12-/m1/s1
InChIKeyUZXINPJZMPUMJF-KEVAMGHASA-N
MW297.35 g/mol
LogP1.52
Rot. Bonds4

About methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate

methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate (PubChem CID 101473302) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate
PubChem CID101473302
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C\NC(=O)[C@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C15H23NO5/c1-14(2)10-20-15(3,4)21-12(14)13(18)16-9-7-6-8-11(17)19-5/h6-9,12H,10H2,1-5H3,(H,16,18)/b8-6+,9-7-/t12-/m1/s1
InChIKeyUZXINPJZMPUMJF-KEVAMGHASA-N
XLogP1.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl (E)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]prop-2-enoate
CID 152964085
methyl (2E,4Z)-5-(3-methylbut-2-enoylamino)penta-2,4-dienoate
CID 42640042
S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate
CID 162512942
(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 11252443
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240
methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate
CID 162512920

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate (CID 101473302) is methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate is COC(=O)/C=C/C=C\NC(=O)[C@H]1OC(C)(C)OCC1(C)C.
What is the InChIKey of methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate?
The InChIKey is UZXINPJZMPUMJF-KEVAMGHASA-N. The full InChI is InChI=1S/C15H23NO5/c1-14(2)10-20-15(3,4)21-12(14)13(18)16-9-7-6-8-11(17)19-5/h6-9,12H,10H2,1-5H3,(H,16,18)/b8-6+,9-7-/t12-/m1/s1.
What are the key properties of methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate?
methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate has a molecular weight of 297.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate is sourced from PubChem (CID 101473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).