[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C19H22N2O4 — CID 7624963

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)oc2ccccc12
InChIInChI=1S/C19H22N2O4/c1-11(2)19(5,10-20)21-17(22)13(4)24-18(23)16-12(3)14-8-6-7-9-15(14)25-16/h6-9,11,13H,1-5H3,(H,21,22)/t13-,19-/m0/s1
InChIKeyLPDPWIZHKJAIMW-DJJJIMSYSA-N
MW342.40 g/mol
LogP3.34
Rot. Bonds5

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7624963) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7624963
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)oc2ccccc12
InChIInChI=1S/C19H22N2O4/c1-11(2)19(5,10-20)21-17(22)13(4)24-18(23)16-12(3)14-8-6-7-9-15(14)25-16/h6-9,11,13H,1-5H3,(H,21,22)/t13-,19-/m0/s1
InChIKeyLPDPWIZHKJAIMW-DJJJIMSYSA-N
XLogP3.34
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551465
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 18128449
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7624963) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)oc2ccccc12.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LPDPWIZHKJAIMW-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(2)19(5,10-20)21-17(22)13(4)24-18(23)16-12(3)14-8-6-7-9-15(14)25-16/h6-9,11,13H,1-5H3,(H,21,22)/t13-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7624963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).