(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C21H26N2O3S — CID 9104887

IUPAC(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1C
InChIInChI=1S/C21H26N2O3S/c1-16-8-6-7-9-17(16)14-22-21(25)19(12-13-27-2)23-20(24)15-26-18-10-4-3-5-11-18/h3-11,19H,12-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyQVKTWPDAOOJKCX-LJQANCHMSA-N
MW386.52 g/mol
LogP2.93
Rot. Bonds10

About (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 9104887) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID9104887
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1C
InChIInChI=1S/C21H26N2O3S/c1-16-8-6-7-9-17(16)14-22-21(25)19(12-13-27-2)23-20(24)15-26-18-10-4-3-5-11-18/h3-11,19H,12-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyQVKTWPDAOOJKCX-LJQANCHMSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
N-[2-(1H-indol-3-yl)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55329559
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate
CID 55339147
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 9104887) is (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1C.
What is the InChIKey of (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is QVKTWPDAOOJKCX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-8-6-7-9-17(16)14-22-21(25)19(12-13-27-2)23-20(24)15-26-18-10-4-3-5-11-18/h3-11,19H,12-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1.
What are the key properties of (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 386.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 9104887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).