(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

C21H27NOS — CID 94020092

IUPAC(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-16(2)14-20(19-12-8-5-9-13-19)22-21(23)17(3)24-15-18-10-6-4-7-11-18/h4-13,16-17,20H,14-15H2,1-3H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyXXTJRGRFOXQXJB-PXNSSMCTSA-N
MW341.52 g/mol
LogP5.21
Rot. Bonds8

About (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (PubChem CID 94020092) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
PubChem CID94020092
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-16(2)14-20(19-12-8-5-9-13-19)22-21(23)17(3)24-15-18-10-6-4-7-11-18/h4-13,16-17,20H,14-15H2,1-3H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyXXTJRGRFOXQXJB-PXNSSMCTSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide 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

(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 51958369
N-[(1S)-3-methyl-1-phenylbutyl]-4-(phenylsulfanylmethyl)benzamide
CID 28577439
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
(2R)-N-[(1R)-3-methyl-1-phenylbutyl]-2-phenoxypropanamide
CID 41198910
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (CID 94020092) is (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide is CC(C)C[C@H](NC(=O)[C@H](C)SCc1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The InChIKey is XXTJRGRFOXQXJB-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NOS/c1-16(2)14-20(19-12-8-5-9-13-19)22-21(23)17(3)24-15-18-10-6-4-7-11-18/h4-13,16-17,20H,14-15H2,1-3H3,(H,22,23)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide has a molecular weight of 341.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide is sourced from PubChem (CID 94020092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).