3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid

C12H17NO3 — CID 123939384

IUPAC3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid
SMILESC=C(C)C=CC(=CC)C(=O)NCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15)
InChIKeySTDPVFVTPSNCKE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.66
Rot. Bonds6

About 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid

3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid (PubChem CID 123939384) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid
PubChem CID123939384
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid
SMILESC=C(C)C=CC(=CC)C(=O)NCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15)
InChIKeySTDPVFVTPSNCKE-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.66
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'}

Analyze 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid (CID 123939384) is 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid is C=C(C)C=CC(=CC)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid?
The InChIKey is STDPVFVTPSNCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-10(6-5-9(2)3)12(16)13-8-7-11(14)15/h4-6H,2,7-8H2,1,3H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid?
3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid is sourced from PubChem (CID 123939384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).