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

C13H17NO4 — CID 7364861

IUPAC3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXNPVRRADDRKICP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.75
Rot. Bonds7

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

3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid (PubChem CID 7364861) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid
PubChem CID7364861
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyXNPVRRADDRKICP-UHFFFAOYSA-N
XLogP1.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid (CID 7364861) is 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid?
The InChIKey is XNPVRRADDRKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)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-methylanilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 7364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).