3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

C17H16N2O6 — CID 3913158

IUPAC3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c20-16(11-25-14-7-2-1-3-8-14)18-15(10-17(21)22)12-5-4-6-13(9-12)19(23)24/h1-9,15H,10-11H2,(H,18,20)(H,21,22)
InChIKeyJGHQYBLASGWIQP-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.31
Rot. Bonds8

About 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (PubChem CID 3913158) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
PubChem CID3913158
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c20-16(11-25-14-7-2-1-3-8-14)18-15(10-17(21)22)12-5-4-6-13(9-12)19(23)24/h1-9,15H,10-11H2,(H,18,20)(H,21,22)
InChIKeyJGHQYBLASGWIQP-UHFFFAOYSA-N
XLogP2.31
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (CID 3913158) is 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The InChIKey is JGHQYBLASGWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-16(11-25-14-7-2-1-3-8-14)18-15(10-17(21)22)12-5-4-6-13(9-12)19(23)24/h1-9,15H,10-11H2,(H,18,20)(H,21,22).
What are the key properties of 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid has a molecular weight of 344.32 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 3913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).