(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide

C22H34N2O4S — CID 70338510

IUPAC(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2ccc(CS(C)(=O)=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H34N2O4S/c1-24(19-4-3-5-19)22(25)21(23)18-10-6-16(7-11-18)14-28-20-12-8-17(9-13-20)15-29(2,26)27/h8-9,12-13,16,18-19,21H,3-7,10-11,14-15,23H2,1-2H3/t16?,18?,21-/m0/s1
InChIKeyJKUSVYUFVSSKDK-IAYYMHMVSA-N
MW422.59 g/mol
LogP2.75
Rot. Bonds8

About (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide (PubChem CID 70338510) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
PubChem CID70338510
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2ccc(CS(C)(=O)=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H34N2O4S/c1-24(19-4-3-5-19)22(25)21(23)18-10-6-16(7-11-18)14-28-20-12-8-17(9-13-20)15-29(2,26)27/h8-9,12-13,16,18-19,21H,3-7,10-11,14-15,23H2,1-2H3/t16?,18?,21-/m0/s1
InChIKeyJKUSVYUFVSSKDK-IAYYMHMVSA-N
XLogP2.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
CID 143017125
(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
CID 143017015
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
CID 70337098
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide (CID 70338510) is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide is CN(C(=O)[C@@H](N)C1CCC(COc2ccc(CS(C)(=O)=O)cc2)CC1)C1CCC1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide?
The InChIKey is JKUSVYUFVSSKDK-IAYYMHMVSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-24(19-4-3-5-19)22(25)21(23)18-10-6-16(7-11-18)14-28-20-12-8-17(9-13-20)15-29(2,26)27/h8-9,12-13,16,18-19,21H,3-7,10-11,14-15,23H2,1-2H3/t16?,18?,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide?
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide has a molecular weight of 422.59 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 70338510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).