[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C22H24N2O3S — CID 8821217

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-16(2)22(3,15-23)24-19(25)14-27-21(26)20(17-10-6-4-7-11-17)28-18-12-8-5-9-13-18/h4-13,16,20H,14H2,1-3H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyOVSRBTASSBSSLF-IRLDBZIGSA-N
MW396.51 g/mol
LogP4.12
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 8821217) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID8821217
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-16(2)22(3,15-23)24-19(25)14-27-21(26)20(17-10-6-4-7-11-17)28-18-12-8-5-9-13-18/h4-13,16,20H,14H2,1-3H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyOVSRBTASSBSSLF-IRLDBZIGSA-N
XLogP4.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821219
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658549
(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821233
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8938898
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821271
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821272

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 8821217) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is OVSRBTASSBSSLF-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16(2)22(3,15-23)24-19(25)14-27-21(26)20(17-10-6-4-7-11-17)28-18-12-8-5-9-13-18/h4-13,16,20H,14H2,1-3H3,(H,24,25)/t20-,22+/m1/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 396.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 8821217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).