2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid

C13H17NO4 — CID 5104697

IUPAC2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid
SMILESCOC(=O)C=C(C)NC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyKLSJALAGRWLJNT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.38
Rot. Bonds5

About 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid

2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid (PubChem CID 5104697) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid
PubChem CID5104697
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid
SMILESCOC(=O)C=C(C)NC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyKLSJALAGRWLJNT-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic 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 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid?
The IUPAC name of 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid (CID 5104697) is 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid is COC(=O)C=C(C)NC(C(=O)O)C1=CCC=CC1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid?
The InChIKey is KLSJALAGRWLJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid?
2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid is sourced from PubChem (CID 5104697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).