(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C18H26N2O2S — CID 94519727

IUPAC(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H26N2O2S/c1-3-17(21)19-16(11-12-23-2)18(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15-16H,3,6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyAUYBYTWKNJDCDF-HOTGVXAUSA-N
MW334.49 g/mol
LogP2.83
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 94519727) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID94519727
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H26N2O2S/c1-3-17(21)19-16(11-12-23-2)18(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15-16H,3,6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyAUYBYTWKNJDCDF-HOTGVXAUSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 124651562
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
3-[methyl(2-methylsulfanylethyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71855495
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11525099
[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid
CID 66895304
3-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 144973530

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 94519727) is (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is AUYBYTWKNJDCDF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-17(21)19-16(11-12-23-2)18(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15-16H,3,6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 334.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 94519727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).