2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate

C12H13N2O4- — CID 3574858

IUPAC2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCNC(=O)CC(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-6H,2,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1
InChIKeyPXKBKZAWZXPPFU-UHFFFAOYSA-M
MW249.25 g/mol
LogP-0.49
Rot. Bonds5

About 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate

2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 3574858) has the molecular formula C12H13N2O4- and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID3574858
Molecular FormulaC12H13N2O4-
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCNC(=O)CC(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-6H,2,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1
InChIKeyPXKBKZAWZXPPFU-UHFFFAOYSA-M
XLogP-0.49
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
sodium 2-acetamidobenzoate
CID 23702638
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
CID 45089232
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7127508
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate (CID 3574858) is 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate is CCNC(=O)CC(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is PXKBKZAWZXPPFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-6H,2,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1.
What are the key properties of 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate?
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 249.25 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 3574858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).