[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C23H27NO7 — CID 147923201

IUPAC[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](OC)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C23H27NO7/c1-14(23(27)30-15(2)21(29-5)17-9-7-6-8-10-17)13-18(26)20-22(31-16(3)25)19(28-4)11-12-24-20/h6-12,14-15,21H,13H2,1-5H3/t14-,15+,21+/m1/s1
InChIKeyIIKPTGUSVMVCEO-WIEQDCTASA-N
MW429.47 g/mol
LogP3.54
Rot. Bonds10

About [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 147923201) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID147923201
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](OC)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C23H27NO7/c1-14(23(27)30-15(2)21(29-5)17-9-7-6-8-10-17)13-18(26)20-22(31-16(3)25)19(28-4)11-12-24-20/h6-12,14-15,21H,13H2,1-5H3/t14-,15+,21+/m1/s1
InChIKeyIIKPTGUSVMVCEO-WIEQDCTASA-N
XLogP3.54
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(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,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162151534
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147851470
[(2S)-1-propoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147944029
[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148962766
(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride
CID 159705461
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 147923201) is [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](OC)c2ccccc2)c1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is IIKPTGUSVMVCEO-WIEQDCTASA-N. The full InChI is InChI=1S/C23H27NO7/c1-14(23(27)30-15(2)21(29-5)17-9-7-6-8-10-17)13-18(26)20-22(31-16(3)25)19(28-4)11-12-24-20/h6-12,14-15,21H,13H2,1-5H3/t14-,15+,21+/m1/s1.
What are the key properties of [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 429.47 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 147923201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).