2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid

C13H15NO5 — CID 110465813

IUPAC2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
SMILESCCOC(=O)C(=O)Nc1ccc(CC)cc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-3-8-5-6-10(9(7-8)12(16)17)14-11(15)13(18)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXZQOJTGWLDJZRB-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.45
Rot. Bonds4

About 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid

2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid (PubChem CID 110465813) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
PubChem CID110465813
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
SMILESCCOC(=O)C(=O)Nc1ccc(CC)cc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-3-8-5-6-10(9(7-8)12(16)17)14-11(15)13(18)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXZQOJTGWLDJZRB-UHFFFAOYSA-N
XLogP1.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
CID 4689214
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid (CID 110465813) is 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid is CCOC(=O)C(=O)Nc1ccc(CC)cc1C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid?
The InChIKey is XZQOJTGWLDJZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-8-5-6-10(9(7-8)12(16)17)14-11(15)13(18)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid?
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid is sourced from PubChem (CID 110465813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).