butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate

C25H32N2O4S — CID 23094983

IUPACbutyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-5-6-15-31-24(30)18-7-9-19(10-8-18)27-23(29)17-32-21-13-11-20(12-14-21)26-22(28)16-25(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOOTDBSSSKGRXAK-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.75
Rot. Bonds10

About butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate

butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 23094983) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
PubChem CID23094983
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Namebutyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-5-6-15-31-24(30)18-7-9-19(10-8-18)27-23(29)17-32-21-13-11-20(12-14-21)26-22(28)16-25(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOOTDBSSSKGRXAK-UHFFFAOYSA-N
XLogP5.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate (CID 23094983) is butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)CC(C)(C)C)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is OOTDBSSSKGRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-5-6-15-31-24(30)18-7-9-19(10-8-18)27-23(29)17-32-21-13-11-20(12-14-21)26-22(28)16-25(2,3)4/h7-14H,5-6,15-17H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 456.61 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 23094983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).