5-acetamido-2-(ethynylamino)pent-3-enoic acid

C9H12N2O3 — CID 54095481

IUPAC5-acetamido-2-(ethynylamino)pent-3-enoic acid
SMILESC#CNC(C=CCNC(C)=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-3-10-8(9(13)14)5-4-6-11-7(2)12/h1,4-5,8,10H,6H2,2H3,(H,11,12)(H,13,14)
InChIKeyMWUPCDHZOASJEK-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.69
Rot. Bonds5

About 5-acetamido-2-(ethynylamino)pent-3-enoic acid

5-acetamido-2-(ethynylamino)pent-3-enoic acid (PubChem CID 54095481) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-acetamido-2-(ethynylamino)pent-3-enoic acid.

Molecular Properties

Compound Name5-acetamido-2-(ethynylamino)pent-3-enoic acid
PubChem CID54095481
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-acetamido-2-(ethynylamino)pent-3-enoic acid
SMILESC#CNC(C=CCNC(C)=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-3-10-8(9(13)14)5-4-6-11-7(2)12/h1,4-5,8,10H,6H2,2H3,(H,11,12)(H,13,14)
InChIKeyMWUPCDHZOASJEK-UHFFFAOYSA-N
XLogP-0.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-acetamido-2-(ethynylamino)pent-3-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 5-acetamido-2-(ethynylamino)pent-3-enoic acid?
The IUPAC name of 5-acetamido-2-(ethynylamino)pent-3-enoic acid (CID 54095481) is 5-acetamido-2-(ethynylamino)pent-3-enoic acid.
What is the SMILES notation for 5-acetamido-2-(ethynylamino)pent-3-enoic acid?
The canonical SMILES for 5-acetamido-2-(ethynylamino)pent-3-enoic acid is C#CNC(C=CCNC(C)=O)C(=O)O.
What is the InChIKey of 5-acetamido-2-(ethynylamino)pent-3-enoic acid?
The InChIKey is MWUPCDHZOASJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-10-8(9(13)14)5-4-6-11-7(2)12/h1,4-5,8,10H,6H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 5-acetamido-2-(ethynylamino)pent-3-enoic acid?
5-acetamido-2-(ethynylamino)pent-3-enoic acid has a molecular weight of 196.21 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(ethynylamino)pent-3-enoic acid is sourced from PubChem (CID 54095481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).