(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid

C11H16N2O3 — CID 166805845

IUPAC(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)NC(=O)CCC
InChIInChI=1S/C11H16N2O3/c1-4-6-10(14)13-9(12-3)7-8(5-2)11(15)16/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)/b8-5+,9-7+
InChIKeyWERVFPAOVGJFLT-OCIXRKKMSA-N
MW224.26 g/mol
LogP1.48
Rot. Bonds6

About (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid

(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid (PubChem CID 166805845) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid
PubChem CID166805845
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)NC(=O)CCC
InChIInChI=1S/C11H16N2O3/c1-4-6-10(14)13-9(12-3)7-8(5-2)11(15)16/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)/b8-5+,9-7+
InChIKeyWERVFPAOVGJFLT-OCIXRKKMSA-N
XLogP1.48
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(pentanoylamino)prop-2-enoic acid
CID 87954179
N-but-1-en-2-ylbutanamide
CID 159787043
2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
2-(heptanoylamino)but-2-enoic acid
CID 54363986
N-(methylcarbamoyl)butanamide
CID 12936929
N-[(Z)-but-2-enimidoyl]butanamide
CID 174076427
N-(propylcarbamoyl)butanamide
CID 12936931
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
N-decanoyldecanamide
CID 87914075
N-[1-(2-ethenylphenyl)ethenyl]butanamide
CID 143009507
dialuminum;butanoic acid
CID 175897781
N-(3,3-difluoropropyl)butanamide
CID 147098310

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The IUPAC name of (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid (CID 166805845) is (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid is C=N/C(=C\C(=C/C)C(=O)O)NC(=O)CCC.
What is the InChIKey of (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The InChIKey is WERVFPAOVGJFLT-OCIXRKKMSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-6-10(14)13-9(12-3)7-8(5-2)11(15)16/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)/b8-5+,9-7+.
What are the key properties of (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid?
(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid is sourced from PubChem (CID 166805845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).