3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid

C12H15NO6 — CID 55049598

IUPAC3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)CC(=O)O)cc1OCCO
InChIInChI=1S/C12H15NO6/c1-18-9-3-2-8(6-10(9)19-5-4-14)13-11(15)7-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOZXUXXPFWGAWPT-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.48
Rot. Bonds7

About 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid

3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid (PubChem CID 55049598) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
PubChem CID55049598
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)CC(=O)O)cc1OCCO
InChIInChI=1S/C12H15NO6/c1-18-9-3-2-8(6-10(9)19-5-4-14)13-11(15)7-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOZXUXXPFWGAWPT-UHFFFAOYSA-N
XLogP0.48
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534
3-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]butanamide
CID 60837190
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
CID 60941052
N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2-methoxypropanamide
CID 112547835
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
3-chloro-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2,2-dimethylpropanamide
CID 63678845
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 43696167
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 76893076
(2S)-2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 61154260
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 65225450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid (CID 55049598) is 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid is COc1ccc(NC(=O)CC(=O)O)cc1OCCO.
What is the InChIKey of 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid?
The InChIKey is OZXUXXPFWGAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-9-3-2-8(6-10(9)19-5-4-14)13-11(15)7-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid?
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid has a molecular weight of 269.25 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid is sourced from PubChem (CID 55049598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).