2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate

C11H12N2O3 — CID 78568050

IUPAC2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate
SMILES[NH3+]CC(=O)NC(=Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)
InChIKeyPRVHUDHZTISSOD-UHFFFAOYSA-N
MW220.23 g/mol
LogP-1.86
Rot. Bonds4

About 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate

2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate (PubChem CID 78568050) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate
PubChem CID78568050
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate
SMILES[NH3+]CC(=O)NC(=Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)
InChIKeyPRVHUDHZTISSOD-UHFFFAOYSA-N
XLogP-1.86
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
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-azaniumylacetyl)amino]-3-phenylprop-2-enoate?
The IUPAC name of 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate (CID 78568050) is 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate?
The canonical SMILES for 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate is [NH3+]CC(=O)NC(=Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate?
The InChIKey is PRVHUDHZTISSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate?
2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate has a molecular weight of 220.23 g/mol, XLogP of -1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-azaniumylacetyl)amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 78568050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).