butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C19H25N3O5S — CID 55305807

IUPACbutyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC(CCSC)C2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-3-4-10-27-18(25)13-5-7-14(8-6-13)20-16(23)12-22-17(24)15(9-11-28-2)21-19(22)26/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyYDTJJNCFHHECPS-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.26
Rot. Bonds10

About butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 55305807) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID55305807
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namebutyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC(CCSC)C2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-3-4-10-27-18(25)13-5-7-14(8-6-13)20-16(23)12-22-17(24)15(9-11-28-2)21-19(22)26/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyYDTJJNCFHHECPS-UHFFFAOYSA-N
XLogP2.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetyl]amino]-N-methylbenzamide
CID 24608267
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
2-(2,5-dioxo-4-propylimidazolidin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 17465722
methyl 4-[[2-[(4R)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]acetyl]amino]benzoate
CID 124881965
N-[2,6-di(propan-2-yl)phenyl]-2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3967620
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 24672758
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 17447614
butyl 2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetate
CID 54942288
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 55305807) is butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC(CCSC)C2=O)cc1.
What is the InChIKey of butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is YDTJJNCFHHECPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-4-10-27-18(25)13-5-7-14(8-6-13)20-16(23)12-22-17(24)15(9-11-28-2)21-19(22)26/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,23)(H,21,26).
What are the key properties of butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 407.49 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 55305807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).