[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

C21H30N2O4S — CID 4203390

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-23(17-11-7-4-8-12-17)19(24)15-27-21(26)18(13-14-28-2)22-20(25)16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3,(H,22,25)
InChIKeyAJLOEBVCVKGQMO-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.87
Rot. Bonds9

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 4203390) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID4203390
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-23(17-11-7-4-8-12-17)19(24)15-27-21(26)18(13-14-28-2)22-20(25)16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3,(H,22,25)
InChIKeyAJLOEBVCVKGQMO-UHFFFAOYSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3407177
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191279
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7951843
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (CID 4203390) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is AJLOEBVCVKGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-23(17-11-7-4-8-12-17)19(24)15-27-21(26)18(13-14-28-2)22-20(25)16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3,(H,22,25).
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 406.55 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 4203390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).