[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

C21H18Cl2N2O3 — CID 7812991

IUPAC[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-12(16-9-8-15(22)11-17(16)23)24-20(26)13(2)28-21(27)19-10-7-14-5-3-4-6-18(14)25-19/h3-13H,1-2H3,(H,24,26)/t12-,13+/m1/s1
InChIKeyGTDMABDCOBWHCE-OLZOCXBDSA-N
MW417.29 g/mol
LogP4.96
Rot. Bonds5

About [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 7812991) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID7812991
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-12(16-9-8-15(22)11-17(16)23)24-20(26)13(2)28-21(27)19-10-7-14-5-3-4-6-18(14)25-19/h3-13H,1-2H3,(H,24,26)/t12-,13+/m1/s1
InChIKeyGTDMABDCOBWHCE-OLZOCXBDSA-N
XLogP4.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702660
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2664597
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 7812991) is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is GTDMABDCOBWHCE-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-12(16-9-8-15(22)11-17(16)23)24-20(26)13(2)28-21(27)19-10-7-14-5-3-4-6-18(14)25-19/h3-13H,1-2H3,(H,24,26)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 7812991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).