(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide

C23H36N2O4S — CID 70337479

IUPAC(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C23H36N2O4S/c1-3-30(27,28)21-9-4-6-18(14-21)16-29-15-17-10-12-19(13-11-17)22(24)23(26)25(2)20-7-5-8-20/h4,6,9,14,17,19-20,22H,3,5,7-8,10-13,15-16,24H2,1-2H3/t17?,19?,22-/m0/s1
InChIKeyKIKKSJYKRSZMQE-FQVRHNBASA-N
MW436.62 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide

(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide (PubChem CID 70337479) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
PubChem CID70337479
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C23H36N2O4S/c1-3-30(27,28)21-9-4-6-18(14-21)16-29-15-17-10-12-19(13-11-17)22(24)23(26)25(2)20-7-5-8-20/h4,6,9,14,17,19-20,22H,3,5,7-8,10-13,15-16,24H2,1-2H3/t17?,19?,22-/m0/s1
InChIKeyKIKKSJYKRSZMQE-FQVRHNBASA-N
XLogP3.14
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 143017142
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
CID 70338510
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017162
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-3-phenylmethoxypropanamide
CID 70338458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide (CID 70337479) is (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide is CCS(=O)(=O)c1cccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide?
The InChIKey is KIKKSJYKRSZMQE-FQVRHNBASA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-3-30(27,28)21-9-4-6-18(14-21)16-29-15-17-10-12-19(13-11-17)22(24)23(26)25(2)20-7-5-8-20/h4,6,9,14,17,19-20,22H,3,5,7-8,10-13,15-16,24H2,1-2H3/t17?,19?,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide?
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide has a molecular weight of 436.62 g/mol, XLogP of 3.14, 9 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-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 70337479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).