(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C23H31NO4S — CID 92673492

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO4S/c1-15(2)13-20(17-7-9-18(26-4)10-8-17)24-23(25)16(3)29-19-11-12-21(27-5)22(14-19)28-6/h7-12,14-16,20H,13H2,1-6H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyASZTWBSOJAZVOM-OXJNMPFZSA-N
MW417.57 g/mol
LogP5.10
Rot. Bonds10

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 92673492) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID92673492
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO4S/c1-15(2)13-20(17-7-9-18(26-4)10-8-17)24-23(25)16(3)29-19-11-12-21(27-5)22(14-19)28-6/h7-12,14-16,20H,13H2,1-6H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyASZTWBSOJAZVOM-OXJNMPFZSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide with MolForge

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Related Compounds

(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-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46770370
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 94011925
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
2-(3,4-dimethoxyphenyl)sulfanyl-N-(1-phenylpropyl)propanamide
CID 43907587
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methoxyphenoxy)propan-2-yl]propanamide
CID 46763249
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487492
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 92673492) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is ASZTWBSOJAZVOM-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-15(2)13-20(17-7-9-18(26-4)10-8-17)24-23(25)16(3)29-19-11-12-21(27-5)22(14-19)28-6/h7-12,14-16,20H,13H2,1-6H3,(H,24,25)/t16-,20+/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 417.57 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 92673492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).