3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid

C13H17NO5 — CID 115164190

IUPAC3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-8(13(16)17)12(15)14(2)10-6-5-9(18-3)7-11(10)19-4/h5-8H,1-4H3,(H,16,17)
InChIKeyAXZPDFKLINEUAW-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.39
Rot. Bonds5

About 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid

3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 115164190) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID115164190
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-8(13(16)17)12(15)14(2)10-6-5-9(18-3)7-11(10)19-4/h5-8H,1-4H3,(H,16,17)
InChIKeyAXZPDFKLINEUAW-UHFFFAOYSA-N
XLogP1.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
N-(2,4-dimethoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178639
N-(2-bromo-4-methoxyphenyl)-N,2-dimethylpropanamide
CID 15835966
2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
CID 20848139
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 115241105
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid (CID 115164190) is 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid is COc1ccc(N(C)C(=O)C(C)C(=O)O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is AXZPDFKLINEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(13(16)17)12(15)14(2)10-6-5-9(18-3)7-11(10)19-4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid?
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).