[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

C23H21FN2O3S — CID 26439901

IUPAC[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H](C)OC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3S/c1-15(17-10-12-18(24)13-11-17)26-21(27)16(2)29-23(28)20-9-6-14-25-22(20)30-19-7-4-3-5-8-19/h3-16H,1-2H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyQLAJTAHBLUEALX-JKSUJKDBSA-N
MW424.50 g/mol
LogP4.79
Rot. Bonds7

About [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 26439901) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID26439901
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H](C)OC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3S/c1-15(17-10-12-18(24)13-11-17)26-21(27)16(2)29-23(28)20-9-6-14-25-22(20)30-19-7-4-3-5-8-19/h3-16H,1-2H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyQLAJTAHBLUEALX-JKSUJKDBSA-N
XLogP4.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
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[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
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[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
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[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55422318
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
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[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741098
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55477096
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-quinolin-8-ylacetate
CID 55561808
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate (CID 26439901) is [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is C[C@H](NC(=O)[C@@H](C)OC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is QLAJTAHBLUEALX-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-15(17-10-12-18(24)13-11-17)26-21(27)16(2)29-23(28)20-9-6-14-25-22(20)30-19-7-4-3-5-8-19/h3-16H,1-2H3,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate?
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 26439901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).