2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid

C12H13NO5 — CID 139596232

IUPAC2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
SMILESCc1cccc(C)c1N(CC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNIHIWXSBMGLAAJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.81
Rot. Bonds3

About 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid

2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid (PubChem CID 139596232) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
PubChem CID139596232
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
SMILESCc1cccc(C)c1N(CC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNIHIWXSBMGLAAJ-UHFFFAOYSA-N
XLogP0.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Metalaxyl
CID 42586
(R)-Metalaxyl
CID 11150163
Metolachlor OA
CID 15842092
Lidofenin
CID 42963
2-((1-Methylethyl)phenylamino)-2-oxoacetic acid
CID 155385
alachlor OXA
CID 14924483
Ehida
CID 170344
N-(2-Ethyl-6-methylphenyl)-oxalamic acid
CID 28710564
Disofenin
CID 171682
N-(malonyl)-N-(2,6-xylyl)-DL-alanine
CID 13456436
Methyl N-(malonyl)-N-(2,6-xylyl)-DL-alaninate
CID 13456437
rac-Metalaxyl Carboxylic Acid
CID 13073467

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid (CID 139596232) is 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid is Cc1cccc(C)c1N(CC(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The InChIKey is NIHIWXSBMGLAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 139596232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).