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

C16H24N2O5S2 — CID 51954584

IUPAC(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C16H24N2O5S2/c1-24-10-8-14(16(20)17-9-11-25(2,21)22)18-15(19)12-23-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyZTQBUACYEQBQGK-AWEZNQCLSA-N
MW388.51 g/mol
LogP0.46
Rot. Bonds11

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

(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 51954584) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID51954584
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C16H24N2O5S2/c1-24-10-8-14(16(20)17-9-11-25(2,21)22)18-15(19)12-23-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyZTQBUACYEQBQGK-AWEZNQCLSA-N
XLogP0.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-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
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
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
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
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide (CID 51954584) is (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is ZTQBUACYEQBQGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-24-10-8-14(16(20)17-9-11-25(2,21)22)18-15(19)12-23-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide?
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 388.51 g/mol, XLogP of 0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 51954584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).