4-(3-methoxypropylamino)-4-oxobut-2-enoic acid

C8H13NO4 — CID 3628260

IUPAC4-(3-methoxypropylamino)-4-oxobut-2-enoic acid
SMILESCOCCCNC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO4/c1-13-6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyFVQFTIGUHCQYLZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.22
Rot. Bonds6

About 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid

4-(3-methoxypropylamino)-4-oxobut-2-enoic acid (PubChem CID 3628260) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-4-oxobut-2-enoic acid
PubChem CID3628260
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Name4-(3-methoxypropylamino)-4-oxobut-2-enoic acid
SMILESCOCCCNC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO4/c1-13-6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyFVQFTIGUHCQYLZ-UHFFFAOYSA-N
XLogP-0.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropylamino)-4-oxobut-2-enoic 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 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid (CID 3628260) is 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid is COCCCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid?
The InChIKey is FVQFTIGUHCQYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid?
4-(3-methoxypropylamino)-4-oxobut-2-enoic acid has a molecular weight of 187.20 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 3628260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).