[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate

C26H33NO6 — CID 147533185

IUPAC[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccnc(C(=O)C[C@H](C(=O)O[C@@H](C)[C@H](C)c2ccccc2C)C(C)C)c1OC(C)=O
InChIInChI=1S/C26H33NO6/c1-15(2)21(26(30)32-18(5)17(4)20-11-9-8-10-16(20)3)14-22(29)24-25(33-19(6)28)23(31-7)12-13-27-24/h8-13,15,17-18,21H,14H2,1-7H3/t17-,18-,21-/m0/s1
InChIKeyFNLRAPHGDFYRJH-WFXMLNOXSA-N
MW455.55 g/mol
LogP4.90
Rot. Bonds10

About [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate

[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate (PubChem CID 147533185) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
PubChem CID147533185
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccnc(C(=O)C[C@H](C(=O)O[C@@H](C)[C@H](C)c2ccccc2C)C(C)C)c1OC(C)=O
InChIInChI=1S/C26H33NO6/c1-15(2)21(26(30)32-18(5)17(4)20-11-9-8-10-16(20)3)14-22(29)24-25(33-19(6)28)23(31-7)12-13-27-24/h8-13,15,17-18,21H,14H2,1-7H3/t17-,18-,21-/m0/s1
InChIKeyFNLRAPHGDFYRJH-WFXMLNOXSA-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 [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate 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

[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158460203
[(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
[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
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
CID 175784534
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(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-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 149064803
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate (CID 147533185) is [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate is COc1ccnc(C(=O)C[C@H](C(=O)O[C@@H](C)[C@H](C)c2ccccc2C)C(C)C)c1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is FNLRAPHGDFYRJH-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H33NO6/c1-15(2)21(26(30)32-18(5)17(4)20-11-9-8-10-16(20)3)14-22(29)24-25(33-19(6)28)23(31-7)12-13-27-24/h8-13,15,17-18,21H,14H2,1-7H3/t17-,18-,21-/m0/s1.
What are the key properties of [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate?
[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate 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 [(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 147533185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).