(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide

C23H34N2O3 — CID 143017015

IUPAC(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
SMILESC=C(O)c1cc(C)cc(OCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C23H34N2O3/c1-15-11-19(16(2)26)13-21(12-15)28-14-17-7-9-18(10-8-17)22(24)23(27)25(3)20-5-4-6-20/h11-13,17-18,20,22,26H,2,4-10,14,24H2,1,3H3/t17?,18?,22-/m0/s1
InChIKeyPTZWTRAAGBNMRR-IRZJEQJZSA-N
MW386.54 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide

(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide (PubChem CID 143017015) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
PubChem CID143017015
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
SMILESC=C(O)c1cc(C)cc(OCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1
InChIInChI=1S/C23H34N2O3/c1-15-11-19(16(2)26)13-21(12-15)28-14-17-7-9-18(10-8-17)22(24)23(27)25(3)20-5-4-6-20/h11-13,17-18,20,22,26H,2,4-10,14,24H2,1,3H3/t17?,18?,22-/m0/s1
InChIKeyPTZWTRAAGBNMRR-IRZJEQJZSA-N
XLogP4.05
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide with MolForge

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Related Compounds

3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
CID 143017125
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
CID 70338510
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 143017142
(2S)-2-amino-N-cyclobutyl-N-methyl-2-(4-methylcyclohexyl)acetamide
CID 70337039
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide (CID 143017015) is (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide is C=C(O)c1cc(C)cc(OCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide?
The InChIKey is PTZWTRAAGBNMRR-IRZJEQJZSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-15-11-19(16(2)26)13-21(12-15)28-14-17-7-9-18(10-8-17)22(24)23(27)25(3)20-5-4-6-20/h11-13,17-18,20,22,26H,2,4-10,14,24H2,1,3H3/t17?,18?,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide?
(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide has a molecular weight of 386.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 143017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).