2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid

C12H15NO4 — CID 82129654

IUPAC2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
SMILESCOc1ccc(CN(C)C(=O)C(=O)O)cc1C
InChIInChI=1S/C12H15NO4/c1-8-6-9(4-5-10(8)17-3)7-13(2)11(14)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyXDIBBKYPXJGKBX-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.05
Rot. Bonds3

About 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid

2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid (PubChem CID 82129654) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
PubChem CID82129654
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
SMILESCOc1ccc(CN(C)C(=O)C(=O)O)cc1C
InChIInChI=1S/C12H15NO4/c1-8-6-9(4-5-10(8)17-3)7-13(2)11(14)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyXDIBBKYPXJGKBX-UHFFFAOYSA-N
XLogP1.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.05
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

3-amino-2-hydroxy-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropanamide
CID 115180628
4-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbutanamide
CID 115155334
2-(4-methoxy-3-methylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 100684189
2-cyano-N-[(4-methoxy-3-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 115175144
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225
4-(acetamidomethyl)-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbenzamide
CID 155945610
(2S)-2-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119766961
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyloxamide
CID 115191970
N-(methoxymethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115258645
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992880

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid (CID 82129654) is 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid is COc1ccc(CN(C)C(=O)C(=O)O)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid?
The InChIKey is XDIBBKYPXJGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-6-9(4-5-10(8)17-3)7-13(2)11(14)12(15)16/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid?
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid has a molecular weight of 237.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid is sourced from PubChem (CID 82129654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).