[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C21H22N2O3 — CID 8702055

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)15(3)23-20(24)13-26-21(25)19-11-7-6-10-18(19)17-9-5-4-8-16(17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyQUNMMKWFNAQWOR-HNNXBMFYSA-N
MW350.42 g/mol
LogP3.54
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 8702055) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID8702055
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C21H22N2O3/c1-14(2)15(3)23-20(24)13-26-21(25)19-11-7-6-10-18(19)17-9-5-4-8-16(17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyQUNMMKWFNAQWOR-HNNXBMFYSA-N
XLogP3.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate with MolForge

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Related Compounds

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8539979
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522833
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8540007
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8701813
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(2-cyanophenyl)benzoate
CID 9309799
2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 8702055) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is QUNMMKWFNAQWOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)15(3)23-20(24)13-26-21(25)19-11-7-6-10-18(19)17-9-5-4-8-16(17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 8702055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).