N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C22H28N2O3S — CID 7304186

IUPACN-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCOc1ccc(C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-9-10-19(15-17(16)2)27-13-12-23-22(26)20(11-14-28-3)24-21(25)18-7-5-4-6-8-18/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyGVSRJCCCPXQTHG-FQEVSTJZSA-N
MW400.54 g/mol
LogP3.35
Rot. Bonds10

About N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 7304186) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID7304186
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCOc1ccc(C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-9-10-19(15-17(16)2)27-13-12-23-22(26)20(11-14-28-3)24-21(25)18-7-5-4-6-8-18/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyGVSRJCCCPXQTHG-FQEVSTJZSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505
2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108879043
N-[2-(3,4-dimethylphenoxy)ethyl]-2-phenoxypropanamide
CID 133210994
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62032424
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 7304186) is N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCCOc1ccc(C)c(C)c1.
What is the InChIKey of N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is GVSRJCCCPXQTHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-9-10-19(15-17(16)2)27-13-12-23-22(26)20(11-14-28-3)24-21(25)18-7-5-4-6-8-18/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 7304186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).