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

C29H43NO5 — CID 58951533

IUPAC2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(CC(C)C)cc3)oc2CC)C1)C(=O)O
InChIInChI=1S/C29H43NO5/c1-6-15-29(5,28(31)32)34-18-22-9-8-10-24(17-22)33-19-25-26(7-2)35-27(30-25)23-13-11-21(12-14-23)16-20(3)4/h11-14,20,22,24H,6-10,15-19H2,1-5H3,(H,31,32)/t22-,24+,29?/m1/s1
InChIKeyXZYBPCSTSPXFHO-ZDFIXTKISA-N
MW485.67 g/mol
LogP6.84
Rot. Bonds13

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

2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (PubChem CID 58951533) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
PubChem CID58951533
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(CC(C)C)cc3)oc2CC)C1)C(=O)O
InChIInChI=1S/C29H43NO5/c1-6-15-29(5,28(31)32)34-18-22-9-8-10-24(17-22)33-19-25-26(7-2)35-27(30-25)23-13-11-21(12-14-23)16-20(3)4/h11-14,20,22,24H,6-10,15-19H2,1-5H3,(H,31,32)/t22-,24+,29?/m1/s1
InChIKeyXZYBPCSTSPXFHO-ZDFIXTKISA-N
XLogP6.84
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.84
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-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (CID 58951533) is 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-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-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is CCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(-c3ccc(CC(C)C)cc3)oc2CC)C1)C(=O)O.
What is the InChIKey of 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The InChIKey is XZYBPCSTSPXFHO-ZDFIXTKISA-N. The full InChI is InChI=1S/C29H43NO5/c1-6-15-29(5,28(31)32)34-18-22-9-8-10-24(17-22)33-19-25-26(7-2)35-27(30-25)23-13-11-21(12-14-23)16-20(3)4/h11-14,20,22,24H,6-10,15-19H2,1-5H3,(H,31,32)/t22-,24+,29?/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid has a molecular weight of 485.67 g/mol, XLogP of 6.84, 13 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-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is sourced from PubChem (CID 58951533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).