3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid

C15H16N2O8 — CID 23451570

IUPAC3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
SMILESCCOC(=O)C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(=O)OCC
InChIInChI=1S/C15H16N2O8/c1-3-24-14(22)11(18)16-9-6-5-8(13(20)21)7-10(9)17-12(19)15(23)25-4-2/h5-7H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMMSXYYBPPJYIBT-UHFFFAOYSA-N
MW352.30 g/mol
LogP0.39
Rot. Bonds5

About 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid

3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid (PubChem CID 23451570) has the molecular formula C15H16N2O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
PubChem CID23451570
Molecular FormulaC15H16N2O8
Molecular Weight352.30 g/mol
Exact Mass352.09
IUPAC Name3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
SMILESCCOC(=O)C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(=O)OCC
InChIInChI=1S/C15H16N2O8/c1-3-24-14(22)11(18)16-9-6-5-8(13(20)21)7-10(9)17-12(19)15(23)25-4-2/h5-7H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMMSXYYBPPJYIBT-UHFFFAOYSA-N
XLogP0.39
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
3,4-diacetamidobenzoic acid
CID 2735923
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
ethyl 2-(2-chloro-4-iodoanilino)-2-oxoacetate
CID 107605946
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid?
The IUPAC name of 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid (CID 23451570) is 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid.
What is the SMILES notation for 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid?
The canonical SMILES for 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid is CCOC(=O)C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(=O)OCC.
What is the InChIKey of 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid?
The InChIKey is MMSXYYBPPJYIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O8/c1-3-24-14(22)11(18)16-9-6-5-8(13(20)21)7-10(9)17-12(19)15(23)25-4-2/h5-7H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid?
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid has a molecular weight of 352.30 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid is sourced from PubChem (CID 23451570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).