(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C22H29NO2S — CID 94015865

IUPAC(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)SCc2ccccc2)cc1
InChIInChI=1S/C22H29NO2S/c1-16(2)14-21(19-10-12-20(25-4)13-11-19)23-22(24)17(3)26-15-18-8-6-5-7-9-18/h5-13,16-17,21H,14-15H2,1-4H3,(H,23,24)/t17-,21-/m1/s1
InChIKeyJBBMCQCVBUEEFW-DYESRHJHSA-N
MW371.55 g/mol
LogP5.22
Rot. Bonds9

About (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 94015865) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID94015865
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)SCc2ccccc2)cc1
InChIInChI=1S/C22H29NO2S/c1-16(2)14-21(19-10-12-20(25-4)13-11-19)23-22(24)17(3)26-15-18-8-6-5-7-9-18/h5-13,16-17,21H,14-15H2,1-4H3,(H,23,24)/t17-,21-/m1/s1
InChIKeyJBBMCQCVBUEEFW-DYESRHJHSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975
(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
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
(2S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-naphthalen-2-yloxypropanamide
CID 94018574
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 94015865) is (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)SCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is JBBMCQCVBUEEFW-DYESRHJHSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-16(2)14-21(19-10-12-20(25-4)13-11-19)23-22(24)17(3)26-15-18-8-6-5-7-9-18/h5-13,16-17,21H,14-15H2,1-4H3,(H,23,24)/t17-,21-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 371.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 94015865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).