[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate

C29H31NO6 — CID 158141541

IUPAC[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H31NO6/c1-18-11-9-10-14-23(18)20(3)21(4)35-28(32)19(2)17-24(31)26-27(25(34-5)15-16-30-26)36-29(33)22-12-7-6-8-13-22/h6-16,19-21H,17H2,1-5H3/t19-,20-,21+/m1/s1
InChIKeyFTZSEPRTQDQMBN-NJYVYQBISA-N
MW489.57 g/mol
LogP5.56
Rot. Bonds10

About [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate

[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate (PubChem CID 158141541) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate.

Molecular Properties

Compound Name[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate
PubChem CID158141541
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H31NO6/c1-18-11-9-10-14-23(18)20(3)21(4)35-28(32)19(2)17-24(31)26-27(25(34-5)15-16-30-26)36-29(33)22-12-7-6-8-13-22/h6-16,19-21H,17H2,1-5H3/t19-,20-,21+/m1/s1
InChIKeyFTZSEPRTQDQMBN-NJYVYQBISA-N
XLogP5.56
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158460203
[(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)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
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
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[4-methoxy-2-[[(2S)-1-[3-(2-methylphenyl)butan-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 156812688
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(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
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147022433
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate?
The IUPAC name of [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate (CID 158141541) is [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate.
What is the SMILES notation for [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate?
The canonical SMILES for [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2C)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate?
The InChIKey is FTZSEPRTQDQMBN-NJYVYQBISA-N. The full InChI is InChI=1S/C29H31NO6/c1-18-11-9-10-14-23(18)20(3)21(4)35-28(32)19(2)17-24(31)26-27(25(34-5)15-16-30-26)36-29(33)22-12-7-6-8-13-22/h6-16,19-21H,17H2,1-5H3/t19-,20-,21+/m1/s1.
What are the key properties of [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate?
[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate has a molecular weight of 489.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate is sourced from PubChem (CID 158141541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).