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

C13H15NO6 — CID 82325257

IUPAC3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)COc1ccccc1
InChIInChI=1S/C13H15NO6/c15-11(9-20-10-4-2-1-3-5-10)14(8-13(18)19)7-6-12(16)17/h1-5H,6-9H2,(H,16,17)(H,18,19)
InChIKeySTQYYJPQUXHWRE-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.45
Rot. Bonds8

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

3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid (PubChem CID 82325257) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
PubChem CID82325257
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)COc1ccccc1
InChIInChI=1S/C13H15NO6/c15-11(9-20-10-4-2-1-3-5-10)14(8-13(18)19)7-6-12(16)17/h1-5H,6-9H2,(H,16,17)(H,18,19)
InChIKeySTQYYJPQUXHWRE-UHFFFAOYSA-N
XLogP0.45
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid (CID 82325257) is 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid is O=C(O)CCN(CC(=O)O)C(=O)COc1ccccc1.
What is the InChIKey of 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid?
The InChIKey is STQYYJPQUXHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-11(9-20-10-4-2-1-3-5-10)14(8-13(18)19)7-6-12(16)17/h1-5H,6-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid?
3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 82325257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).