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

C22H29NO2S — CID 94012975

IUPAC(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-15(2)14-21(18-8-10-19(25-5)11-9-18)23-22(24)17(4)26-20-12-6-16(3)7-13-20/h6-13,15,17,21H,14H2,1-5H3,(H,23,24)/t17-,21+/m0/s1
InChIKeyQJRSSXMJIYECOJ-LAUBAEHRSA-N
MW371.55 g/mol
LogP5.39
Rot. Bonds8

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

(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 94012975) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID94012975
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C22H29NO2S/c1-15(2)14-21(18-8-10-19(25-5)11-9-18)23-22(24)17(4)26-20-12-6-16(3)7-13-20/h6-13,15,17,21H,14H2,1-5H3,(H,23,24)/t17-,21+/m0/s1
InChIKeyQJRSSXMJIYECOJ-LAUBAEHRSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylacetamide
CID 93486915
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenoxy)propanamide
CID 92679616
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzamide
CID 28631733
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 94012975) is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is QJRSSXMJIYECOJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-15(2)14-21(18-8-10-19(25-5)11-9-18)23-22(24)17(4)26-20-12-6-16(3)7-13-20/h6-13,15,17,21H,14H2,1-5H3,(H,23,24)/t17-,21+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 371.55 g/mol, XLogP of 5.39, 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-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 94012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).