(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide

C21H27NO2S — CID 94027318

IUPAC(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-15(2)14-20(17-10-12-18(24-4)13-11-17)22-21(23)16(3)25-19-8-6-5-7-9-19/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyZFTXWYIBOHAURX-OXJNMPFZSA-N
MW357.52 g/mol
LogP5.08
Rot. Bonds8

About (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide

(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide (PubChem CID 94027318) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
PubChem CID94027318
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C21H27NO2S/c1-15(2)14-20(17-10-12-18(24-4)13-11-17)22-21(23)16(3)25-19-8-6-5-7-9-19/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyZFTXWYIBOHAURX-OXJNMPFZSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492
2-(4-methoxyphenyl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 60518630
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide (CID 94027318) is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide?
The InChIKey is ZFTXWYIBOHAURX-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-15(2)14-20(17-10-12-18(24-4)13-11-17)22-21(23)16(3)25-19-8-6-5-7-9-19/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)/t16-,20+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide?
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide has a molecular weight of 357.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 94027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).