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

C25H33NO5 — CID 157110644

IUPAC[(2S,3R)-3-(2,4-dimethylphenyl)-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(c2ccc(C)cc2C)C(C)C)c1O
InChIInChI=1S/C25H33NO5/c1-14(2)22(19-9-8-15(3)12-16(19)4)18(6)31-25(29)17(5)13-20(27)23-24(28)21(30-7)10-11-26-23/h8-12,14,17-18,22,28H,13H2,1-7H3/t17-,18+,22?/m1/s1
InChIKeyPIMAAQWQVXCVKO-HVHHGIHYSA-N
MW427.54 g/mol
LogP4.99
Rot. Bonds9

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

[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 157110644) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID157110644
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[(2S,3R)-3-(2,4-dimethylphenyl)-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(c2ccc(C)cc2C)C(C)C)c1O
InChIInChI=1S/C25H33NO5/c1-14(2)22(19-9-8-15(3)12-16(19)4)18(6)31-25(29)17(5)13-20(27)23-24(28)21(30-7)10-11-26-23/h8-12,14,17-18,22,28H,13H2,1-7H3/t17-,18+,22?/m1/s1
InChIKeyPIMAAQWQVXCVKO-HVHHGIHYSA-N
XLogP4.99
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(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,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147093096
[(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)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
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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,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095
[(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-methylphenoxy)-1-cyclopentylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148746943
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
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[(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-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 157110644) is [(2S,3R)-3-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S,3R)-3-(2,4-dimethylphenyl)-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(c2ccc(C)cc2C)C(C)C)c1O.
What is the InChIKey of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is PIMAAQWQVXCVKO-HVHHGIHYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-14(2)22(19-9-8-15(3)12-16(19)4)18(6)31-25(29)17(5)13-20(27)23-24(28)21(30-7)10-11-26-23/h8-12,14,17-18,22,28H,13H2,1-7H3/t17-,18+,22?/m1/s1.
What are the key properties of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 427.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 157110644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).