3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid

C12H15NO5 — CID 3324789

IUPAC3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO5/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4,14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyVIGBRPAXNUQBQX-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.15
Rot. Bonds7

About 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid

3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid (PubChem CID 3324789) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid
PubChem CID3324789
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO5/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4,14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyVIGBRPAXNUQBQX-UHFFFAOYSA-N
XLogP1.15
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid (CID 3324789) is 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid is O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid?
The InChIKey is VIGBRPAXNUQBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4,14H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-4-hydroxyanilino]propanoic acid is sourced from PubChem (CID 3324789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).