[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H28N2O6 — CID 121466517

IUPAC[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Cc2ccccc2)Oc2ccccc2)c1O
InChIInChI=1S/C26H28N2O6/c1-17(28-25(30)23-24(29)21(32-3)14-15-27-23)26(31)33-18(2)22(16-19-10-6-4-7-11-19)34-20-12-8-5-9-13-20/h4-15,17-18,22,29H,16H2,1-3H3,(H,28,30)/t17-,18-,22+/m0/s1
InChIKeySLHGOXYOWYTNNJ-NPPFBWRTSA-N
MW464.52 g/mol
LogP3.54
Rot. Bonds10

About [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466517) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121466517
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Cc2ccccc2)Oc2ccccc2)c1O
InChIInChI=1S/C26H28N2O6/c1-17(28-25(30)23-24(29)21(32-3)14-15-27-23)26(31)33-18(2)22(16-19-10-6-4-7-11-19)34-20-12-8-5-9-13-20/h4-15,17-18,22,29H,16H2,1-3H3,(H,28,30)/t17-,18-,22+/m0/s1
InChIKeySLHGOXYOWYTNNJ-NPPFBWRTSA-N
XLogP3.54
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462178
[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465833
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466517) is [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Cc2ccccc2)Oc2ccccc2)c1O.
What is the InChIKey of [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is SLHGOXYOWYTNNJ-NPPFBWRTSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17(28-25(30)23-24(29)21(32-3)14-15-27-23)26(31)33-18(2)22(16-19-10-6-4-7-11-19)34-20-12-8-5-9-13-20/h4-15,17-18,22,29H,16H2,1-3H3,(H,28,30)/t17-,18-,22+/m0/s1.
What are the key properties of [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 464.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).