(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid

C26H38N2O8S2 — CID 58934156

About (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid

(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid (PubChem CID 58934156) has the molecular formula C26H38N2O8S2 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
• PubChem CID: 58934156
• Molecular Formula: C26H38N2O8S2
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.21
• IUPAC Name: (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
• SMILES: Cc1ccc(-c2nc(COC3CCCC(CN([C@H](C(=O)O)C(C)C)S(=O)(=O)CS(C)(=O)=O)C3)c(C)o2)cc1
• InChI: InChI=1S/C26H38N2O8S2/c1-17(2)24(26(29)30)28(38(33,34)16-37(5,31)32)14-20-7-6-8-22(13-20)35-15-23-19(4)36-25(27-23)21-11-9-18(3)10-12-21/h9-12,17,20,22,24H,6-8,13-16H2,1-5H3,(H,29,30)/t20?,22?,24-/m0/s1
• InChIKey: KRADBTAFFLUWMU-JVPYDEADSA-N
• XLogP: 3.78
• TPSA: 144.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid (CID 58934156) is (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid is Cc1ccc(-c2nc(COC3CCCC(CN([C@H](C(=O)O)C(C)C)S(=O)(=O)CS(C)(=O)=O)C3)c(C)o2)cc1.

What is the InChIKey of (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid?

The InChIKey is KRADBTAFFLUWMU-JVPYDEADSA-N. The full InChI is InChI=1S/C26H38N2O8S2/c1-17(2)24(26(29)30)28(38(33,34)16-37(5,31)32)14-20-7-6-8-22(13-20)35-15-23-19(4)36-25(27-23)21-11-9-18(3)10-12-21/h9-12,17,20,22,24H,6-8,13-16H2,1-5H3,(H,29,30)/t20?,22?,24-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid?

(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid has a molecular weight of 570.73 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 58934156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).