[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C22H29ClN2O6S — CID 55926546

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H29ClN2O6S/c1-15(24-21(27)18-9-5-6-10-19(18)23)22(28)31-13-20(26)25(16-7-3-2-4-8-16)17-11-12-32(29,30)14-17/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3,(H,24,27)/t15-,17?/m0/s1
InChIKeyHMSOFVBHLJXLPN-MYJWUSKBSA-N
MW485.00 g/mol
LogP2.35
Rot. Bonds7

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55926546) has the molecular formula C22H29ClN2O6S and a molecular weight of 485.00 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55926546
Molecular FormulaC22H29ClN2O6S
Molecular Weight485.00 g/mol
Exact Mass484.14
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H29ClN2O6S/c1-15(24-21(27)18-9-5-6-10-19(18)23)22(28)31-13-20(26)25(16-7-3-2-4-8-16)17-11-12-32(29,30)14-17/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3,(H,24,27)/t15-,17?/m0/s1
InChIKeyHMSOFVBHLJXLPN-MYJWUSKBSA-N
XLogP2.35
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570623
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926668
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 55316357
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[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-ethoxybenzoate
CID 51610872
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60523416
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926331

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55926546) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is HMSOFVBHLJXLPN-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H29ClN2O6S/c1-15(24-21(27)18-9-5-6-10-19(18)23)22(28)31-13-20(26)25(16-7-3-2-4-8-16)17-11-12-32(29,30)14-17/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3,(H,24,27)/t15-,17?/m0/s1.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 485.00 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55926546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).