3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid

C14H17NO5 — CID 13456436

IUPAC3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cccc(C)c1N(C(=O)CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZBHHMKQJXLOKMU-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.58
Rot. Bonds5

About 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid

3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid (PubChem CID 13456436) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid
PubChem CID13456436
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cccc(C)c1N(C(=O)CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZBHHMKQJXLOKMU-UHFFFAOYSA-N
XLogP1.58
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid (CID 13456436) is 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid is Cc1cccc(C)c1N(C(=O)CC(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is ZBHHMKQJXLOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid?
3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 13456436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).