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

C22H21N3O5 — CID 7395361

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C22H21N3O5/c1-13(20(26)25-22(28)23-2)30-21(27)17-12-19(14-8-10-15(29-3)11-9-14)24-18-7-5-4-6-16(17)18/h4-13H,1-3H3,(H2,23,25,26,28)/t13-/m0/s1
InChIKeyRGRLALKMEPPXOR-ZDUSSCGKSA-N
MW407.43 g/mol
LogP2.91
Rot. Bonds5

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 7395361) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID7395361
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C22H21N3O5/c1-13(20(26)25-22(28)23-2)30-21(27)17-12-19(14-8-10-15(29-3)11-9-14)24-18-7-5-4-6-16(17)18/h4-13H,1-3H3,(H2,23,25,26,28)/t13-/m0/s1
InChIKeyRGRLALKMEPPXOR-ZDUSSCGKSA-N
XLogP2.91
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7985214
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530923
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16528642
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4835035
[(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-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
2-(4-methoxyphenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 24542943
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132372
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 7395361) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is RGRLALKMEPPXOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(20(26)25-22(28)23-2)30-21(27)17-12-19(14-8-10-15(29-3)11-9-14)24-18-7-5-4-6-16(17)18/h4-13H,1-3H3,(H2,23,25,26,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7395361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).