ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate

C19H28N2O4 — CID 108500106

IUPACethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O4/c1-7-25-17(24)13-8-10-14(11-9-13)20-15(22)16(23)21-19(5,6)12-18(2,3)4/h8-11H,7,12H2,1-6H3,(H,20,22)(H,21,23)
InChIKeyXSWFFKYUWMCTIX-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate

ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate (PubChem CID 108500106) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
PubChem CID108500106
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O4/c1-7-25-17(24)13-8-10-14(11-9-13)20-15(22)16(23)21-19(5,6)12-18(2,3)4/h8-11H,7,12H2,1-6H3,(H,20,22)(H,21,23)
InChIKeyXSWFFKYUWMCTIX-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(2,6-diethylanilino)-2-oxoacetyl]amino]benzoate
CID 108500021
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500149
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108500129
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate (CID 108500106) is ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The InChIKey is XSWFFKYUWMCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-7-25-17(24)13-8-10-14(11-9-13)20-15(22)16(23)21-19(5,6)12-18(2,3)4/h8-11H,7,12H2,1-6H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate has a molecular weight of 348.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate is sourced from PubChem (CID 108500106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).