lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H30F3LiNO5S+ — CID 22014227

About lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014227) has the molecular formula C32H30F3LiNO5S+ and a molecular weight of 604.60 g/mol. Its IUPAC name is lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22014227
• Molecular Formula: C32H30F3LiNO5S+
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.20
• IUPAC Name: lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2C(F)(F)F)o1.[Li+]
• InChI: InChI=1S/C32H30F3NO5S.Li/c1-19-8-4-5-9-21(19)24-18-20(12-13-22(24)30(37)36-26(31(38)39)16-17-42-3)29(40-2)28-15-14-27(41-28)23-10-6-7-11-25(23)32(33,34)35;/h4-15,18,26,29H,16-17H2,1-3H3,(H,36,37)(H,38,39);/q;+1
• InChIKey: RJXOBNJYWZZHPT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014227) is lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2C(F)(F)F)o1.[Li+].

What is the InChIKey of lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is RJXOBNJYWZZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO5S.Li/c1-19-8-4-5-9-21(19)24-18-20(12-13-22(24)30(37)36-26(31(38)39)16-17-42-3)29(40-2)28-15-14-27(41-28)23-10-6-7-11-25(23)32(33,34)35;/h4-15,18,26,29H,16-17H2,1-3H3,(H,36,37)(H,38,39);/q;+1.

What are the key properties of lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 604.60 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).