(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C20H24N2O3S — CID 2598054

IUPAC(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-26-13-12-18(20(24)21-14-16-8-4-2-5-9-16)22-19(23)15-25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyMPDPCWYRJQCXNO-SFHVURJKSA-N
MW372.49 g/mol
LogP2.62
Rot. Bonds10

About (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 2598054) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID2598054
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-26-13-12-18(20(24)21-14-16-8-4-2-5-9-16)22-19(23)15-25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyMPDPCWYRJQCXNO-SFHVURJKSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
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
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
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 2598054) is (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is MPDPCWYRJQCXNO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-26-13-12-18(20(24)21-14-16-8-4-2-5-9-16)22-19(23)15-25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 372.49 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 2598054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).