2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H44N2O9S2 — CID 20623138

About 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623138) has the molecular formula C33H44N2O9S2 and a molecular weight of 676.85 g/mol. Its IUPAC name is 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 20623138
• Molecular Formula: C33H44N2O9S2
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.25
• IUPAC Name: 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: Cc1ccccc1-c1cc(COC(CC2CCCCC2)C(=O)N2CCS(=O)(=O)CC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C33H44N2O9S2/c1-23-8-6-7-11-26(23)28-20-25(12-13-27(28)31(36)34-29(33(38)39)14-17-45(2,40)41)22-44-30(21-24-9-4-3-5-10-24)32(37)35-15-18-46(42,43)19-16-35/h6-8,11-13,20,24,29-30H,3-5,9-10,14-19,21-22H2,1-2H3,(H,34,36)(H,38,39)
• InChIKey: VYYBLBPBYGOIJS-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 164.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623138) is 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(COC(CC2CCCCC2)C(=O)N2CCS(=O)(=O)CC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.

What is the InChIKey of 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is VYYBLBPBYGOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O9S2/c1-23-8-6-7-11-26(23)28-20-25(12-13-27(28)31(36)34-29(33(38)39)14-17-45(2,40)41)22-44-30(21-24-9-4-3-5-10-24)32(37)35-15-18-46(42,43)19-16-35/h6-8,11-13,20,24,29-30H,3-5,9-10,14-19,21-22H2,1-2H3,(H,34,36)(H,38,39).

What are the key properties of 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 676.85 g/mol, XLogP of 3.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).