2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid

C12H19NO3 — CID 79806258

IUPAC2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
SMILESCC=CC=CC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHXRIAJDRZJWABQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid

2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid (PubChem CID 79806258) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
PubChem CID79806258
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
SMILESCC=CC=CC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHXRIAJDRZJWABQ-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)hexa-2,4-dienamide
CID 77046922
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
CID 103925867
2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid
CID 103925883
(2E)-N-(2-amino-2-ethylbutyl)hexa-2,4-dienamide
CID 81484728
N-(1-amino-2,3-dimethylbutan-2-yl)hexa-2,4-dienamide
CID 115282583
(2E,4E,8Z,10E,12E)-N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide
CID 5318129
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
CID 79813497
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
N-(1-amino-2-cyclopropylpropan-2-yl)hexa-2,4-dienamide
CID 115282581
N-(trihydroxymethyl)but-2-enamide
CID 154354345
2-ethyl-2-formamidobutanoic acid
CID 63689307
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid (CID 79806258) is 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid is CC=CC=CC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The InChIKey is HXRIAJDRZJWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid is sourced from PubChem (CID 79806258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).