[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate

C25H20N2O3 — CID 7812711

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H20N2O3/c1-17(30-25(29)23-16-15-19-11-5-7-13-21(19)26-23)24(28)27-22-14-8-6-12-20(22)18-9-3-2-4-10-18/h2-17H,1H3,(H,27,28)/t17-/m0/s1
InChIKeySFDJFMSQBFUOSQ-KRWDZBQOSA-N
MW396.45 g/mol
LogP5.09
Rot. Bonds5

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate (PubChem CID 7812711) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
PubChem CID7812711
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H20N2O3/c1-17(30-25(29)23-16-15-19-11-5-7-13-21(19)26-23)24(28)27-22-14-8-6-12-20(22)18-9-3-2-4-10-18/h2-17H,1H3,(H,27,28)/t17-/m0/s1
InChIKeySFDJFMSQBFUOSQ-KRWDZBQOSA-N
XLogP5.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] pyrazine-2-carboxylate
CID 7985625
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
(2R)-N-(2-phenylphenyl)-2-quinolin-2-ylsulfanylpropanamide
CID 7754955
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate (CID 7812711) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate is C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate?
The InChIKey is SFDJFMSQBFUOSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17(30-25(29)23-16-15-19-11-5-7-13-21(19)26-23)24(28)27-22-14-8-6-12-20(22)18-9-3-2-4-10-18/h2-17H,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 7812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).