[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C23H28FNO6 — CID 160638416

IUPAC[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(F)cc2)C(C)C)c1O
InChIInChI=1S/C23H28FNO6/c1-13(2)22(31-17-8-6-16(24)7-9-17)15(4)30-23(28)14(3)12-18(26)20-21(27)19(29-5)10-11-25-20/h6-11,13-15,22,27H,12H2,1-5H3/t14-,15+,22-/m1/s1
InChIKeyRIVRCMPDYWICBB-ZCCHDVMBSA-N
MW433.48 g/mol
LogP4.18
Rot. Bonds10

About [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 160638416) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID160638416
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Name[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(F)cc2)C(C)C)c1O
InChIInChI=1S/C23H28FNO6/c1-13(2)22(31-17-8-6-16(24)7-9-17)15(4)30-23(28)14(3)12-18(26)20-21(27)19(29-5)10-11-25-20/h6-11,13-15,22,27H,12H2,1-5H3/t14-,15+,22-/m1/s1
InChIKeyRIVRCMPDYWICBB-ZCCHDVMBSA-N
XLogP4.18
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161269207
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160743884
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(2S,3S)-3-(3,4-difluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162253224
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 160794054
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 160638416) is [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(F)cc2)C(C)C)c1O.
What is the InChIKey of [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is RIVRCMPDYWICBB-ZCCHDVMBSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-13(2)22(31-17-8-6-16(24)7-9-17)15(4)30-23(28)14(3)12-18(26)20-21(27)19(29-5)10-11-25-20/h6-11,13-15,22,27H,12H2,1-5H3/t14-,15+,22-/m1/s1.
What are the key properties of [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 433.48 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 160638416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).