2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid

C12H15NO4 — CID 127020353

IUPAC2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
SMILESCOCCN(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C12H15NO4/c1-17-8-7-13(11(14)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyQAYMGZYXZXOXFK-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.75
Rot. Bonds5

About 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid

2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid (PubChem CID 127020353) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
PubChem CID127020353
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
SMILESCOCCN(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C12H15NO4/c1-17-8-7-13(11(14)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyQAYMGZYXZXOXFK-UHFFFAOYSA-N
XLogP0.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,2-difluoro-N-(2-methoxyethyl)acetamide
CID 103515233
N-benzyl-N-(2-methoxyethyl)-2-(2-methoxyethylamino)acetamide
CID 78914153
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106
(2S)-2-amino-N-benzyl-N-(2-methoxyethyl)pentanamide
CID 93367288
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
N-benzyl-4-[(carbamoylamino)methyl]-N-(2-methoxyethyl)benzamide
CID 17419919
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N-benzyl-2-cyclopentyl-N-(2-methoxyethyl)acetamide
CID 86975819
benzyl(methoxymethyl)carbamic acid
CID 67355531

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid (CID 127020353) is 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid is COCCN(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid?
The InChIKey is QAYMGZYXZXOXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-8-7-13(11(14)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid?
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 127020353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).