[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C28H30FNO5S — CID 162145612

IUPAC[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCCc1cc(F)ccc1C(Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1O
InChIInChI=1S/C28H30FNO5S/c1-5-19-16-20(29)11-12-22(19)27(36-21-9-7-6-8-10-21)18(3)35-28(33)17(2)15-23(31)25-26(32)24(34-4)13-14-30-25/h6-14,16-18,27,32H,5,15H2,1-4H3/t17-,18+,27?/m1/s1
InChIKeyZKMWVFJRUKGLNA-QIXCQHHOSA-N
MW511.62 g/mol
LogP6.17
Rot. Bonds11

About [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 162145612) has the molecular formula C28H30FNO5S and a molecular weight of 511.62 g/mol. Its IUPAC name is [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID162145612
Molecular FormulaC28H30FNO5S
Molecular Weight511.62 g/mol
Exact Mass511.18
IUPAC Name[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCCc1cc(F)ccc1C(Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1O
InChIInChI=1S/C28H30FNO5S/c1-5-19-16-20(29)11-12-22(19)27(36-21-9-7-6-8-10-21)18(3)35-28(33)17(2)15-23(31)25-26(32)24(34-4)13-14-30-25/h6-14,16-18,27,32H,5,15H2,1-4H3/t17-,18+,27?/m1/s1
InChIKeyZKMWVFJRUKGLNA-QIXCQHHOSA-N
XLogP6.17
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 162145612) is [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is CCc1cc(F)ccc1C(Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1O.
What is the InChIKey of [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is ZKMWVFJRUKGLNA-QIXCQHHOSA-N. The full InChI is InChI=1S/C28H30FNO5S/c1-5-19-16-20(29)11-12-22(19)27(36-21-9-7-6-8-10-21)18(3)35-28(33)17(2)15-23(31)25-26(32)24(34-4)13-14-30-25/h6-14,16-18,27,32H,5,15H2,1-4H3/t17-,18+,27?/m1/s1.
What are the key properties of [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 511.62 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-ethyl-4-fluorophenyl)-1-phenylsulfanylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 162145612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).