2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid

C28H41NO5 — CID 58951535

IUPAC2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2CC)C1)C(=O)O
InChIInChI=1S/C28H41NO5/c1-6-15-28(5,27(30)31)33-17-20-9-8-10-23(16-20)32-18-24-25(7-2)34-26(29-24)22-13-11-21(12-14-22)19(3)4/h11-14,19-20,23H,6-10,15-18H2,1-5H3,(H,30,31)/t20-,23+,28?/m1/s1
InChIKeyGYDILPVIPPNXNZ-KTOGENSVSA-N
MW471.64 g/mol
LogP6.76
Rot. Bonds12

About 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid

2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (PubChem CID 58951535) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
PubChem CID58951535
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2CC)C1)C(=O)O
InChIInChI=1S/C28H41NO5/c1-6-15-28(5,27(30)31)33-17-20-9-8-10-23(16-20)32-18-24-25(7-2)34-26(29-24)22-13-11-21(12-14-22)19(3)4/h11-14,19-20,23H,6-10,15-18H2,1-5H3,(H,30,31)/t20-,23+,28?/m1/s1
InChIKeyGYDILPVIPPNXNZ-KTOGENSVSA-N
XLogP6.76
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (CID 58951535) is 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is CCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2CC)C1)C(=O)O.
What is the InChIKey of 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The InChIKey is GYDILPVIPPNXNZ-KTOGENSVSA-N. The full InChI is InChI=1S/C28H41NO5/c1-6-15-28(5,27(30)31)33-17-20-9-8-10-23(16-20)32-18-24-25(7-2)34-26(29-24)22-13-11-21(12-14-22)19(3)4/h11-14,19-20,23H,6-10,15-18H2,1-5H3,(H,30,31)/t20-,23+,28?/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid has a molecular weight of 471.64 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is sourced from PubChem (CID 58951535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).