lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C37H46LiN2O6S+ — CID 22014164

About lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014164) has the molecular formula C37H46LiN2O6S+ and a molecular weight of 653.79 g/mol. Its IUPAC name is lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22014164
• Molecular Formula: C37H46LiN2O6S+
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.32
• IUPAC Name: lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(COC2(Cc3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1C)C(=O)O.[Li+]
• InChI: InChI=1S/C37H46N2O6S.Li/c1-26-11-9-10-14-29(26)31-23-28(15-16-30(31)33(40)38-32(34(41)42)17-22-46-5)25-44-37(24-27-12-7-6-8-13-27)18-20-39(21-19-37)35(43)45-36(2,3)4;/h6-16,23,32H,17-22,24-25H2,1-5H3,(H,38,40)(H,41,42);/q;+1
• InChIKey: NCJHUAVTAOHGEH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014164) is lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(COC2(Cc3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1C)C(=O)O.[Li+].

What is the InChIKey of lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is NCJHUAVTAOHGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O6S.Li/c1-26-11-9-10-14-29(26)31-23-28(15-16-30(31)33(40)38-32(34(41)42)17-22-46-5)25-44-37(24-27-12-7-6-8-13-27)18-20-39(21-19-37)35(43)45-36(2,3)4;/h6-16,23,32H,17-22,24-25H2,1-5H3,(H,38,40)(H,41,42);/q;+1.

What are the key properties of lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 653.79 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).