[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate

C22H31NO5S — CID 55316357

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C22H31NO5S/c1-2-20(17-9-5-3-6-10-17)22(25)28-15-21(24)23(18-11-7-4-8-12-18)19-13-14-29(26,27)16-19/h3,5-6,9-10,18-20H,2,4,7-8,11-16H2,1H3
InChIKeyWHOREVCLPXEXJE-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.07
Rot. Bonds7

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 55316357) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID55316357
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C22H31NO5S/c1-2-20(17-9-5-3-6-10-17)22(25)28-15-21(24)23(18-11-7-4-8-12-18)19-13-14-29(26,27)16-19/h3,5-6,9-10,18-20H,2,4,7-8,11-16H2,1H3
InChIKeyWHOREVCLPXEXJE-UHFFFAOYSA-N
XLogP3.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 55442785
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926546
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate (CID 55316357) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is WHOREVCLPXEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-2-20(17-9-5-3-6-10-17)22(25)28-15-21(24)23(18-11-7-4-8-12-18)19-13-14-29(26,27)16-19/h3,5-6,9-10,18-20H,2,4,7-8,11-16H2,1H3.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 421.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 55316357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).