2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid

C9H14N2O3 — CID 116676917

IUPAC2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(C)C(=O)O)=C1CNC1
InChIInChI=1S/C9H14N2O3/c1-5(7-3-10-4-7)8(12)11-6(2)9(13)14/h6,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUZIUPBQYGRXAMU-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.50
Rot. Bonds3

About 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid

2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid (PubChem CID 116676917) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid
PubChem CID116676917
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(C)C(=O)O)=C1CNC1
InChIInChI=1S/C9H14N2O3/c1-5(7-3-10-4-7)8(12)11-6(2)9(13)14/h6,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUZIUPBQYGRXAMU-UHFFFAOYSA-N
XLogP-0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid?
The IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid (CID 116676917) is 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid is CC(C(=O)NC(C)C(=O)O)=C1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid?
The InChIKey is UZIUPBQYGRXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(7-3-10-4-7)8(12)11-6(2)9(13)14/h6,10H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid?
2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-ylidene)propanoylamino]propanoic acid is sourced from PubChem (CID 116676917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).