[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H28N2O7 — CID 121462035

IUPAC[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccccc1C(Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C26H28N2O7/c1-16(28-25(30)22-23(29)21(33-4)14-15-27-22)26(31)34-17(2)24(35-18-10-6-5-7-11-18)19-12-8-9-13-20(19)32-3/h5-17,24,29H,1-4H3,(H,28,30)/t16-,17-,24?/m0/s1
InChIKeyPICAJNHMNCOABT-FEVSBGBPSA-N
MW480.52 g/mol
LogP3.67
Rot. Bonds10

About [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462035) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462035
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccccc1C(Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C26H28N2O7/c1-16(28-25(30)22-23(29)21(33-4)14-15-27-22)26(31)34-17(2)24(35-18-10-6-5-7-11-18)19-12-8-9-13-20(19)32-3/h5-17,24,29H,1-4H3,(H,28,30)/t16-,17-,24?/m0/s1
InChIKeyPICAJNHMNCOABT-FEVSBGBPSA-N
XLogP3.67
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(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
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462239
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462035) is [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccccc1C(Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.
What is the InChIKey of [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is PICAJNHMNCOABT-FEVSBGBPSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-16(28-25(30)22-23(29)21(33-4)14-15-27-22)26(31)34-17(2)24(35-18-10-6-5-7-11-18)19-12-8-9-13-20(19)32-3/h5-17,24,29H,1-4H3,(H,28,30)/t16-,17-,24?/m0/s1.
What are the key properties of [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 480.52 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).