[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate

C21H18ClN3O4 — CID 7985214

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H18ClN3O4/c1-12(19(26)25-21(28)23-2)29-20(27)16-11-18(13-7-9-14(22)10-8-13)24-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,23,25,26,28)/t12-/m0/s1
InChIKeyKZJRKLUWTLMQQM-LBPRGKRZSA-N
MW411.85 g/mol
LogP3.56
Rot. Bonds4

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 7985214) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID7985214
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H18ClN3O4/c1-12(19(26)25-21(28)23-2)29-20(27)16-11-18(13-7-9-14(22)10-8-13)24-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,23,25,26,28)/t12-/m0/s1
InChIKeyKZJRKLUWTLMQQM-LBPRGKRZSA-N
XLogP3.56
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395361
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135788920
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530923
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25499383
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 7985214) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is KZJRKLUWTLMQQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12(19(26)25-21(28)23-2)29-20(27)16-11-18(13-7-9-14(22)10-8-13)24-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,23,25,26,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7985214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).