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

C21H32N2O4 — CID 108514607

IUPACbutyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-7-8-13-27-19(26)15-11-9-10-12-16(15)22-17(24)18(25)23-21(5,6)14-20(2,3)4/h9-12H,7-8,13-14H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVSYPVBGHHUBFGB-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.91
Rot. Bonds7

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

butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate (PubChem CID 108514607) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
PubChem CID108514607
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namebutyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-7-8-13-27-19(26)15-11-9-10-12-16(15)22-17(24)18(25)23-21(5,6)14-20(2,3)4/h9-12H,7-8,13-14H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVSYPVBGHHUBFGB-UHFFFAOYSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108514593
butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514644
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
N-(2-chlorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108500305
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate (CID 108514607) is butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
The InChIKey is VSYPVBGHHUBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-7-8-13-27-19(26)15-11-9-10-12-16(15)22-17(24)18(25)23-21(5,6)14-20(2,3)4/h9-12H,7-8,13-14H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate?
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate has a molecular weight of 376.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate is sourced from PubChem (CID 108514607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).