[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate

C21H18ClN3O4 — CID 8544036

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(N)=O
InChIInChI=1S/C21H18ClN3O4/c1-12(20(23)27)29-19(26)11-24-21(28)16-10-18(13-6-8-14(22)9-7-13)25-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,23,27)(H,24,28)/t12-/m1/s1
InChIKeyDNRJNUITODKCQB-GFCCVEGCSA-N
MW411.85 g/mol
LogP2.70
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate (PubChem CID 8544036) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate
PubChem CID8544036
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(N)=O
InChIInChI=1S/C21H18ClN3O4/c1-12(20(23)27)29-19(26)11-24-21(28)16-10-18(13-6-8-14(22)9-7-13)25-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,23,27)(H,24,28)/t12-/m1/s1
InChIKeyDNRJNUITODKCQB-GFCCVEGCSA-N
XLogP2.70
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(methylamino)-2-oxoethyl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate
CID 8544012
2-(4-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-4-carboxamide
CID 9299791
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 5141556
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
2-(4-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]quinoline-4-carboxamide
CID 55407847
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 4304622
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
N-[1-[2-[2-(4-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24644519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate (CID 8544036) is [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate is C[C@@H](OC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate?
The InChIKey is DNRJNUITODKCQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12(20(23)27)29-19(26)11-24-21(28)16-10-18(13-6-8-14(22)9-7-13)25-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3,(H2,23,27)(H,24,28)/t12-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate?
[(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate has a molecular weight of 411.85 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 8544036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).