[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C19H21N3O4 — CID 8789655

IUPAC[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C19H21N3O4/c1-11(2)19(4,10-20)22-17(24)12(3)26-18(25)14-9-16(23)21-15-8-6-5-7-13(14)15/h5-9,11-12H,1-4H3,(H,21,23)(H,22,24)/t12-,19-/m1/s1
InChIKeyWNNSZBRXYFHQID-CWTRNNRKSA-N
MW355.39 g/mol
LogP2.13
Rot. Bonds5

About [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 8789655) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID8789655
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C19H21N3O4/c1-11(2)19(4,10-20)22-17(24)12(3)26-18(25)14-9-16(23)21-15-8-6-5-7-13(14)15/h5-9,11-12H,1-4H3,(H,21,23)(H,22,24)/t12-,19-/m1/s1
InChIKeyWNNSZBRXYFHQID-CWTRNNRKSA-N
XLogP2.13
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
(1-anilino-1-oxopropan-2-yl) 2-oxo-1H-quinoline-4-carboxylate
CID 16529843
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761837
[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 71943605
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529856
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529842
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901295
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 25161919
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 8789655) is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is WNNSZBRXYFHQID-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11(2)19(4,10-20)22-17(24)12(3)26-18(25)14-9-16(23)21-15-8-6-5-7-13(14)15/h5-9,11-12H,1-4H3,(H,21,23)(H,22,24)/t12-,19-/m1/s1.
What are the key properties of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 8789655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).