diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate

C18H24N2O6 — CID 71333622

IUPACdiethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCC=O)cc1)C(=O)OCC
InChIInChI=1S/C18H24N2O6/c1-3-25-16(22)10-9-15(18(24)26-4-2)20-17(23)13-5-7-14(8-6-13)19-11-12-21/h5-8,12,15,19H,3-4,9-11H2,1-2H3,(H,20,23)
InChIKeyNCOOINFFNSRNBX-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.30
Rot. Bonds11

About diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate

diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate (PubChem CID 71333622) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
PubChem CID71333622
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namediethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCC=O)cc1)C(=O)OCC
InChIInChI=1S/C18H24N2O6/c1-3-25-16(22)10-9-15(18(24)26-4-2)20-17(23)13-5-7-14(8-6-13)19-11-12-21/h5-8,12,15,19H,3-4,9-11H2,1-2H3,(H,20,23)
InChIKeyNCOOINFFNSRNBX-UHFFFAOYSA-N
XLogP1.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate (CID 71333622) is diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NCC=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate?
The InChIKey is NCOOINFFNSRNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-25-16(22)10-9-15(18(24)26-4-2)20-17(23)13-5-7-14(8-6-13)19-11-12-21/h5-8,12,15,19H,3-4,9-11H2,1-2H3,(H,20,23).
What are the key properties of diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate?
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate has a molecular weight of 364.40 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 71333622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).