2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

C29H43NO5 — CID 69022790

IUPAC2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCOC(c1nc(-c2ccc(C(C)(C)C)cc2)oc1C(C)C)[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C29H43NO5/c1-18(2)24-23(30-26(35-24)20-12-14-22(15-13-20)28(3,4)5)25(33-8)21-11-9-10-19(16-21)17-34-29(6,7)27(31)32/h12-15,18-19,21,25H,9-11,16-17H2,1-8H3,(H,31,32)/t19-,21+,25?/m1/s1
InChIKeyCZOCRLSSALFIIL-NHJXTLMQSA-N
MW485.67 g/mol
LogP7.14
Rot. Bonds9

About 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 69022790) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID69022790
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCOC(c1nc(-c2ccc(C(C)(C)C)cc2)oc1C(C)C)[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C29H43NO5/c1-18(2)24-23(30-26(35-24)20-12-14-22(15-13-20)28(3,4)5)25(33-8)21-11-9-10-19(16-21)17-34-29(6,7)27(31)32/h12-15,18-19,21,25H,9-11,16-17H2,1-8H3,(H,31,32)/t19-,21+,25?/m1/s1
InChIKeyCZOCRLSSALFIIL-NHJXTLMQSA-N
XLogP7.14
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.14
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-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 69022790) is 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is COC(c1nc(-c2ccc(C(C)(C)C)cc2)oc1C(C)C)[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is CZOCRLSSALFIIL-NHJXTLMQSA-N. The full InChI is InChI=1S/C29H43NO5/c1-18(2)24-23(30-26(35-24)20-12-14-22(15-13-20)28(3,4)5)25(33-8)21-11-9-10-19(16-21)17-34-29(6,7)27(31)32/h12-15,18-19,21,25H,9-11,16-17H2,1-8H3,(H,31,32)/t19-,21+,25?/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 485.67 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69022790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).