propan-2-yl 4-(benzamidomethylsulfanyl)butanoate

C15H21NO3S — CID 174352991

IUPACpropan-2-yl 4-(benzamidomethylsulfanyl)butanoate
SMILESCC(C)OC(=O)CCCSCNC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(2)19-14(17)9-6-10-20-11-16-15(18)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,18)
InChIKeyWFIJMJBSFDTWNU-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.84
Rot. Bonds8

About propan-2-yl 4-(benzamidomethylsulfanyl)butanoate

propan-2-yl 4-(benzamidomethylsulfanyl)butanoate (PubChem CID 174352991) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is propan-2-yl 4-(benzamidomethylsulfanyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(benzamidomethylsulfanyl)butanoate
PubChem CID174352991
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namepropan-2-yl 4-(benzamidomethylsulfanyl)butanoate
SMILESCC(C)OC(=O)CCCSCNC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(2)19-14(17)9-6-10-20-11-16-15(18)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,18)
InChIKeyWFIJMJBSFDTWNU-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(4-benzamidobutanoylamino)propanoate
CID 51256546
propan-2-yl 4-phenoxybutanoate
CID 71627864
N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
methyl 4-benzamidobutanoate
CID 13197711
2-(benzamidomethylsulfanyl)ethanimidate;ethane
CID 91570359
methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
CID 142436473
trimethylsilyl 4-benzamidobutanoate
CID 10802651
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 5167095
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(benzamidomethylsulfanyl)butanoate?
The IUPAC name of propan-2-yl 4-(benzamidomethylsulfanyl)butanoate (CID 174352991) is propan-2-yl 4-(benzamidomethylsulfanyl)butanoate.
What is the SMILES notation for propan-2-yl 4-(benzamidomethylsulfanyl)butanoate?
The canonical SMILES for propan-2-yl 4-(benzamidomethylsulfanyl)butanoate is CC(C)OC(=O)CCCSCNC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 4-(benzamidomethylsulfanyl)butanoate?
The InChIKey is WFIJMJBSFDTWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12(2)19-14(17)9-6-10-20-11-16-15(18)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,18).
What are the key properties of propan-2-yl 4-(benzamidomethylsulfanyl)butanoate?
propan-2-yl 4-(benzamidomethylsulfanyl)butanoate has a molecular weight of 295.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(benzamidomethylsulfanyl)butanoate is sourced from PubChem (CID 174352991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).