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

C13H17NO5 — CID 15392998

IUPAC3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5/c1-19-11-4-2-10(3-5-11)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGZUNIALXOGIVSY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.45
Rot. Bonds8

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

3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid (PubChem CID 15392998) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid
PubChem CID15392998
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5/c1-19-11-4-2-10(3-5-11)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGZUNIALXOGIVSY-UHFFFAOYSA-N
XLogP1.45
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid (CID 15392998) is 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid is COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid?
The InChIKey is GZUNIALXOGIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-11-4-2-10(3-5-11)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-4-methoxyanilino]propanoic acid is sourced from PubChem (CID 15392998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).