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

C24H29NO6 — CID 159699667

IUPAC[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-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(OCC2CC2)c2ccccc2)c1O
InChIInChI=1S/C24H29NO6/c1-15(13-19(26)21-22(27)20(29-3)11-12-25-21)24(28)31-16(2)23(30-14-17-9-10-17)18-7-5-4-6-8-18/h4-8,11-12,15-17,23,27H,9-10,13-14H2,1-3H3/t15-,16+,23?/m1/s1
InChIKeyMXLOQRYIBJACGP-YMOPUJOUSA-N
MW427.50 g/mol
LogP4.10
Rot. Bonds11

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

[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 159699667) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID159699667
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-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(OCC2CC2)c2ccccc2)c1O
InChIInChI=1S/C24H29NO6/c1-15(13-19(26)21-22(27)20(29-3)11-12-25-21)24(28)31-16(2)23(30-14-17-9-10-17)18-7-5-4-6-8-18/h4-8,11-12,15-17,23,27H,9-10,13-14H2,1-3H3/t15-,16+,23?/m1/s1
InChIKeyMXLOQRYIBJACGP-YMOPUJOUSA-N
XLogP4.10
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031
[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158320487
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
[(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-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160743884
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159066073
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666
[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699608

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 159699667) is [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-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(OCC2CC2)c2ccccc2)c1O.
What is the InChIKey of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is MXLOQRYIBJACGP-YMOPUJOUSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15(13-19(26)21-22(27)20(29-3)11-12-25-21)24(28)31-16(2)23(30-14-17-9-10-17)18-7-5-4-6-8-18/h4-8,11-12,15-17,23,27H,9-10,13-14H2,1-3H3/t15-,16+,23?/m1/s1.
What are the key properties of [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 427.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159699667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).