[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C26H33NO6 — CID 158460203

IUPAC[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccccc2C)c1OC(=O)C(C)C
InChIInChI=1S/C26H33NO6/c1-15(2)25(29)33-24-22(31-7)12-13-27-23(24)21(28)14-17(4)26(30)32-19(6)18(5)20-11-9-8-10-16(20)3/h8-13,15,17-19H,14H2,1-7H3/t17-,18+,19-/m1/s1
InChIKeyHFBPMJHRPMRIPE-CEXWTWQISA-N
MW455.55 g/mol
LogP4.90
Rot. Bonds10

About [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 158460203) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID158460203
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccccc2C)c1OC(=O)C(C)C
InChIInChI=1S/C26H33NO6/c1-15(2)25(29)33-24-22(31-7)12-13-27-23(24)21(28)14-17(4)26(30)32-19(6)18(5)20-11-9-8-10-16(20)3/h8-13,15,17-19H,14H2,1-7H3/t17-,18+,19-/m1/s1
InChIKeyHFBPMJHRPMRIPE-CEXWTWQISA-N
XLogP4.90
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate
CID 158141541
[4-methoxy-2-[[(2S)-1-[3-(2-methylphenyl)butan-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 156812688
[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
CID 147533185
[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 148560077
[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
CID 158905437
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147022433
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
lithium;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2R)-4-(3-ethoxycarbonyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate;hydroxide
CID 167610924
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 158460203) is [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccccc2C)c1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is HFBPMJHRPMRIPE-CEXWTWQISA-N. The full InChI is InChI=1S/C26H33NO6/c1-15(2)25(29)33-24-22(31-7)12-13-27-23(24)21(28)14-17(4)26(30)32-19(6)18(5)20-11-9-8-10-16(20)3/h8-13,15,17-19H,14H2,1-7H3/t17-,18+,19-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 455.55 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158460203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).