[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C20H23NO6 — CID 158940143

IUPAC[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)OC[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C20H23NO6/c1-13(11-16(22)18-19(23)17(25-3)9-10-21-18)20(24)26-12-14(2)27-15-7-5-4-6-8-15/h4-10,13-14,23H,11-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyJKDJULAZFUMZBK-KGLIPLIRSA-N
MW373.41 g/mol
LogP3.02
Rot. Bonds9

About [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158940143) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID158940143
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)OC[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C20H23NO6/c1-13(11-16(22)18-19(23)17(25-3)9-10-21-18)20(24)26-12-14(2)27-15-7-5-4-6-8-15/h4-10,13-14,23H,11-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyJKDJULAZFUMZBK-KGLIPLIRSA-N
XLogP3.02
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

[(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)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159066073
[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298933
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(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,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013300
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158940143) is [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)OC[C@H](C)Oc2ccccc2)c1O.
What is the InChIKey of [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is JKDJULAZFUMZBK-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13(11-16(22)18-19(23)17(25-3)9-10-21-18)20(24)26-12-14(2)27-15-7-5-4-6-8-15/h4-10,13-14,23H,11-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 373.41 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158940143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).