2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H40N2O5S — CID 22001359

About 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001359) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22001359
• Molecular Formula: C30H40N2O5S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(CN2OCCC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C30H40N2O5S/c1-21-8-6-7-11-25(21)27-18-22(12-13-26(27)29(33)31-28(30(34)35)15-17-38-2)19-32-23(14-16-37-32)20-36-24-9-4-3-5-10-24/h6-8,11-13,18,23-24,28H,3-5,9-10,14-17,19-20H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: VBMGVNZBRVPXGW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001359) is 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN2OCCC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is VBMGVNZBRVPXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-21-8-6-7-11-25(21)27-18-22(12-13-26(27)29(33)31-28(30(34)35)15-17-38-2)19-32-23(14-16-37-32)20-36-24-9-4-3-5-10-24/h6-8,11-13,18,23-24,28H,3-5,9-10,14-17,19-20H2,1-2H3,(H,31,33)(H,34,35).

What are the key properties of 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 540.73 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).