2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid

C11H13NO4 — CID 67265253

IUPAC2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid
SMILESCOc1cc(C)ccc1CNC(=O)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7-3-4-8(9(5-7)16-2)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTZYSBWANFCQDMV-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds3

About 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid

2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid (PubChem CID 67265253) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid
PubChem CID67265253
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid
SMILESCOc1cc(C)ccc1CNC(=O)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7-3-4-8(9(5-7)16-2)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTZYSBWANFCQDMV-UHFFFAOYSA-N
XLogP0.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
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

N-[(2-methoxy-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119808697
2-amino-3-methoxy-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 120992441
N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-pyridin-2-ylethyl)oxamide
CID 11221120
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
2-(cyclopropylmethylamino)-N-[(2-methoxy-4-methylphenyl)methyl]acetamide
CID 119808693
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275
2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid
CID 172819588
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
3-[3-(2-methoxy-4-methylphenyl)propanoylamino]propanoic acid
CID 110835616

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid (CID 67265253) is 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid is COc1cc(C)ccc1CNC(=O)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid?
The InChIKey is TZYSBWANFCQDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-3-4-8(9(5-7)16-2)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid?
2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 67265253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).