2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid

C24H33NO6S — CID 69244491

IUPAC2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)C[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1
InChIInChI=1S/C24H33NO6S/c1-4-6-22(24(26)27)32(28,29)15-18-7-5-8-20(13-18)30-14-21-17(3)31-23(25-21)19-11-9-16(2)10-12-19/h9-12,18,20,22H,4-8,13-15H2,1-3H3,(H,26,27)/t18-,20+,22?/m0/s1
InChIKeySTZXYNNVUCXYCW-RUYIAYPLSA-N
MW463.60 g/mol
LogP4.70
Rot. Bonds10

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

2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid (PubChem CID 69244491) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
PubChem CID69244491
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)C[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1
InChIInChI=1S/C24H33NO6S/c1-4-6-22(24(26)27)32(28,29)15-18-7-5-8-20(13-18)30-14-21-17(3)31-23(25-21)19-11-9-16(2)10-12-19/h9-12,18,20,22H,4-8,13-15H2,1-3H3,(H,26,27)/t18-,20+,22?/m0/s1
InChIKeySTZXYNNVUCXYCW-RUYIAYPLSA-N
XLogP4.70
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
CID 69243582
(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 58934156
(2S)-3-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 87749282
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 69240351
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
2-[2-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]pentanoic acid
CID 59659260
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 58934241
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69240350
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid (CID 69244491) is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid is CCCC(C(=O)O)S(=O)(=O)C[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1.
What is the InChIKey of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid?
The InChIKey is STZXYNNVUCXYCW-RUYIAYPLSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-4-6-22(24(26)27)32(28,29)15-18-7-5-8-20(13-18)30-14-21-17(3)31-23(25-21)19-11-9-16(2)10-12-19/h9-12,18,20,22H,4-8,13-15H2,1-3H3,(H,26,27)/t18-,20+,22?/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid?
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid has a molecular weight of 463.60 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid is sourced from PubChem (CID 69244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).