2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid

C12H19NO3 — CID 103925867

IUPAC2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
SMILESCC=CC=CC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-8-10(14)13-12(4,9(2)3)11(15)16/h5-9H,1-4H3,(H,13,14)(H,15,16)
InChIKeyLYKAZWCDBNZKQH-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds5

About 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid

2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid (PubChem CID 103925867) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
PubChem CID103925867
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
SMILESCC=CC=CC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-8-10(14)13-12(4,9(2)3)11(15)16/h5-9H,1-4H3,(H,13,14)(H,15,16)
InChIKeyLYKAZWCDBNZKQH-UHFFFAOYSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid?
The IUPAC name of 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid (CID 103925867) is 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid is CC=CC=CC(=O)NC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid?
The InChIKey is LYKAZWCDBNZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-8-10(14)13-12(4,9(2)3)11(15)16/h5-9H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid?
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 103925867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).