3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid

C13H17NO4 — CID 114896946

IUPAC3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCOc1cc(C)ccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-18-11-7-8(2)5-6-10(11)14-12(15)9(3)13(16)17/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJZORGHDZFKJCAV-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.05
Rot. Bonds5

About 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid

3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114896946) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114896946
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCOc1cc(C)ccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-18-11-7-8(2)5-6-10(11)14-12(15)9(3)13(16)17/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJZORGHDZFKJCAV-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-ethoxy-4-methylphenyl)-3-methylbutanamide
CID 79013044
(2S)-2-amino-N-(2-ethoxy-4-methylphenyl)-3-methylpentanamide
CID 61173731
2-amino-N-(2-ethoxy-4-methylphenyl)-3,3-dimethylbutanamide
CID 76888007
1-(2-ethoxy-4-methylphenyl)-3-(3-hydroxybutyl)urea
CID 111336863
1-(2-ethoxy-4-methylphenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453119
2-methyl-N-(4-methyl-2-propoxyphenyl)propanamide
CID 61062170
N-(2-ethoxy-4-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862887
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
1-(2-ethoxy-4-methylphenyl)-3-prop-2-enylurea
CID 47261966
3-[(2-ethoxy-4-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076836
2-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]propanamide
CID 107904095
2,4-dibromo-N-(2-ethoxy-4-methylphenyl)benzamide
CID 103885271

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid (CID 114896946) is 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid is CCOc1cc(C)ccc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is JZORGHDZFKJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-18-11-7-8(2)5-6-10(11)14-12(15)9(3)13(16)17/h5-7,9H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid?
3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114896946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).