2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid

C21H27NO6 — CID 59659183

IUPAC2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
SMILESCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3)oc2C)C1)C(=O)O
InChIInChI=1S/C21H27NO6/c1-14-18(22-20(28-14)15-7-4-3-5-8-15)12-26-16-9-6-10-17(11-16)27-13-19(25-2)21(23)24/h3-5,7-8,16-17,19H,6,9-13H2,1-2H3,(H,23,24)/t16-,17+,19?/m0/s1
InChIKeyNHOYTVJCIVUNRF-PZEDNMLSSA-N
MW389.45 g/mol
LogP3.59
Rot. Bonds9

About 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid

2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid (PubChem CID 59659183) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
PubChem CID59659183
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
SMILESCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3)oc2C)C1)C(=O)O
InChIInChI=1S/C21H27NO6/c1-14-18(22-20(28-14)15-7-4-3-5-8-15)12-26-16-9-6-10-17(11-16)27-13-19(25-2)21(23)24/h3-5,7-8,16-17,19H,6,9-13H2,1-2H3,(H,23,24)/t16-,17+,19?/m0/s1
InChIKeyNHOYTVJCIVUNRF-PZEDNMLSSA-N
XLogP3.59
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid
CID 59659289
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
CID 172695402
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261
2-ethoxy-3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid;4-(iodomethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 68880983
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
CID 159409077
4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
CID 68880366
2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 10252757
(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
CID 59701375

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid?
The IUPAC name of 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid (CID 59659183) is 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid?
The canonical SMILES for 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid is COC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3)oc2C)C1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid?
The InChIKey is NHOYTVJCIVUNRF-PZEDNMLSSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14-18(22-20(28-14)15-7-4-3-5-8-15)12-26-16-9-6-10-17(11-16)27-13-19(25-2)21(23)24/h3-5,7-8,16-17,19H,6,9-13H2,1-2H3,(H,23,24)/t16-,17+,19?/m0/s1.
What are the key properties of 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid?
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 59659183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).