2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate

C11H14N2O3 — CID 4690601

IUPAC2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
InChIKeyJBCLFWXMTIKCCB-UHFFFAOYSA-N
MW222.24 g/mol
LogP-2.29
Rot. Bonds5

About 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate

2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate (PubChem CID 4690601) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
PubChem CID4690601
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
InChIKeyJBCLFWXMTIKCCB-UHFFFAOYSA-N
XLogP-2.29
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The IUPAC name of 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate (CID 4690601) is 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate is [NH3+]CC(=O)NC(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The InChIKey is JBCLFWXMTIKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate has a molecular weight of 222.24 g/mol, XLogP of -2.29, 5 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-phenylpropanoate is sourced from PubChem (CID 4690601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).