2-(3-aminopropyl)-3-oxopent-4-enoic acid

C8H13NO3 — CID 118576612

IUPAC2-(3-aminopropyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(CCCN)C(=O)O
InChIInChI=1S/C8H13NO3/c1-2-7(10)6(8(11)12)4-3-5-9/h2,6H,1,3-5,9H2,(H,11,12)
InChIKeyCJPFRWHJXVQURI-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.18
Rot. Bonds6

About 2-(3-aminopropyl)-3-oxopent-4-enoic acid

2-(3-aminopropyl)-3-oxopent-4-enoic acid (PubChem CID 118576612) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)-3-oxopent-4-enoic acid
PubChem CID118576612
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(3-aminopropyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(CCCN)C(=O)O
InChIInChI=1S/C8H13NO3/c1-2-7(10)6(8(11)12)4-3-5-9/h2,6H,1,3-5,9H2,(H,11,12)
InChIKeyCJPFRWHJXVQURI-UHFFFAOYSA-N
XLogP0.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-aminopropyl)-3-oxopent-4-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 2-(3-aminopropyl)-3-oxopent-4-enoic acid?
The IUPAC name of 2-(3-aminopropyl)-3-oxopent-4-enoic acid (CID 118576612) is 2-(3-aminopropyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-(3-aminopropyl)-3-oxopent-4-enoic acid?
The canonical SMILES for 2-(3-aminopropyl)-3-oxopent-4-enoic acid is C=CC(=O)C(CCCN)C(=O)O.
What is the InChIKey of 2-(3-aminopropyl)-3-oxopent-4-enoic acid?
The InChIKey is CJPFRWHJXVQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-7(10)6(8(11)12)4-3-5-9/h2,6H,1,3-5,9H2,(H,11,12).
What are the key properties of 2-(3-aminopropyl)-3-oxopent-4-enoic acid?
2-(3-aminopropyl)-3-oxopent-4-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 118576612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).