[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C22H22N2O3S — CID 8821272

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C22H22N2O3S/c23-16-22(13-7-8-14-22)24-19(25)15-27-21(26)20(17-9-3-1-4-10-17)28-18-11-5-2-6-12-18/h1-6,9-12,20H,7-8,13-15H2,(H,24,25)/t20-/m1/s1
InChIKeyBBNZAIYTWMPSQY-HXUWFJFHSA-N
MW394.50 g/mol
LogP4.02
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 8821272) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID8821272
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C22H22N2O3S/c23-16-22(13-7-8-14-22)24-19(25)15-27-21(26)20(17-9-3-1-4-10-17)28-18-11-5-2-6-12-18/h1-6,9-12,20H,7-8,13-15H2,(H,24,25)/t20-/m1/s1
InChIKeyBBNZAIYTWMPSQY-HXUWFJFHSA-N
XLogP4.02
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821271
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773143
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8938898
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132991
(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
2-(benzhydrylamino)-N-(1-cyanocyclopentyl)acetamide
CID 7516068
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 8821272) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is N#CC1(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is BBNZAIYTWMPSQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O3S/c23-16-22(13-7-8-14-22)24-19(25)15-27-21(26)20(17-9-3-1-4-10-17)28-18-11-5-2-6-12-18/h1-6,9-12,20H,7-8,13-15H2,(H,24,25)/t20-/m1/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 394.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 8821272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).