N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C23H30N2O3S — CID 24639191

IUPACN-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)17-10-12-18(13-11-17)24-22(27)20(14-15-29-4)25-21(26)16-28-19-8-6-5-7-9-19/h5-13,20H,14-16H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyXEJSDJKSMJKNQB-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.24
Rot. Bonds9

About N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 24639191) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID24639191
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)17-10-12-18(13-11-17)24-22(27)20(14-15-29-4)25-21(26)16-28-19-8-6-5-7-9-19/h5-13,20H,14-16H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyXEJSDJKSMJKNQB-UHFFFAOYSA-N
XLogP4.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635603

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 24639191) is N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is XEJSDJKSMJKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-23(2,3)17-10-12-18(13-11-17)24-22(27)20(14-15-29-4)25-21(26)16-28-19-8-6-5-7-9-19/h5-13,20H,14-16H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 414.57 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 24639191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).