3-oxo-3-(prop-2-ynylamino)propanoic acid

C6H7NO3 — CID 62231264

IUPAC3-oxo-3-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(=O)CC(=O)O
InChIInChI=1S/C6H7NO3/c1-2-3-7-5(8)4-6(9)10/h1H,3-4H2,(H,7,8)(H,9,10)
InChIKeyHSXLJRBCTYRAMJ-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.79
Rot. Bonds3

About 3-oxo-3-(prop-2-ynylamino)propanoic acid

3-oxo-3-(prop-2-ynylamino)propanoic acid (PubChem CID 62231264) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-oxo-3-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(prop-2-ynylamino)propanoic acid
PubChem CID62231264
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-oxo-3-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(=O)CC(=O)O
InChIInChI=1S/C6H7NO3/c1-2-3-7-5(8)4-6(9)10/h1H,3-4H2,(H,7,8)(H,9,10)
InChIKeyHSXLJRBCTYRAMJ-UHFFFAOYSA-N
XLogP-0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxo-3-(prop-2-ynylamino)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-oxo-3-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(prop-2-ynylamino)propanoic acid (CID 62231264) is 3-oxo-3-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(prop-2-ynylamino)propanoic acid is C#CCNC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(prop-2-ynylamino)propanoic acid?
The InChIKey is HSXLJRBCTYRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-3-7-5(8)4-6(9)10/h1H,3-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-oxo-3-(prop-2-ynylamino)propanoic acid?
3-oxo-3-(prop-2-ynylamino)propanoic acid has a molecular weight of 141.13 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 62231264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).