(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate

C17H28N2O6 — CID 142543324

IUPAC(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate
SMILESC/C=C\C=O.CN(C=O)CCCCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C13H22N2O5.C4H6O/c1-14(11-17)9-5-3-4-8-13(19)20-15(2)12(18)7-6-10-16;1-2-3-4-5/h10-11H,3-9H2,1-2H3;2-4H,1H3/b;3-2-
InChIKeyYOXQDZBEJQFEMV-AHNKWOMYSA-N
MW356.42 g/mol
LogP1.29
Rot. Bonds11

About (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate

(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate (PubChem CID 142543324) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate.

Molecular Properties

Compound Name(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate
PubChem CID142543324
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate
SMILESC/C=C\C=O.CN(C=O)CCCCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C13H22N2O5.C4H6O/c1-14(11-17)9-5-3-4-8-13(19)20-15(2)12(18)7-6-10-16;1-2-3-4-5/h10-11H,3-9H2,1-2H3;2-4H,1H3/b;3-2-
InChIKeyYOXQDZBEJQFEMV-AHNKWOMYSA-N
XLogP1.29
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-but-2-enoyl]-formylamino]hexanoate
CID 118287001
methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 129054066
[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 137446019
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 139457947
[methyl(4-oxobutanoyl)amino] 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 142543352
[Methyl(4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 144265351
[di(propanoyl)amino] 2-ethyl-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 144322429
[Butanoyl(formyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 155274352
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate;ethane
CID 155696534

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate?
The IUPAC name of (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate (CID 142543324) is (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate.
What is the SMILES notation for (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate?
The canonical SMILES for (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate is C/C=C\C=O.CN(C=O)CCCCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate?
The InChIKey is YOXQDZBEJQFEMV-AHNKWOMYSA-N. The full InChI is InChI=1S/C13H22N2O5.C4H6O/c1-14(11-17)9-5-3-4-8-13(19)20-15(2)12(18)7-6-10-16;1-2-3-4-5/h10-11H,3-9H2,1-2H3;2-4H,1H3/b;3-2-.
What are the key properties of (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate?
(Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate has a molecular weight of 356.42 g/mol, XLogP of 1.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enal;[methyl(4-oxobutanoyl)amino] 6-[formyl(methyl)amino]hexanoate is sourced from PubChem (CID 142543324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).