lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C28H29ClLiNO4S — CID 70225190

About lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70225190) has the molecular formula C28H29ClLiNO4S and a molecular weight of 518.00 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 70225190
• Molecular Formula: C28H29ClLiNO4S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.17
• IUPAC Name: lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCCc2ccccc2Cl)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C28H30ClNO4S.Li/c1-19-7-3-5-9-22(19)24-17-20(18-34-15-13-21-8-4-6-10-25(21)29)11-12-23(24)27(31)30-26(28(32)33)14-16-35-2;/h3-12,17,26H,13-16,18H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/t26-;/m0./s1
• InChIKey: BBQLWVNPRSLZFG-SNYZSRNZSA-M
• XLogP: 1.68
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 70225190) is lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COCCc2ccccc2Cl)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is BBQLWVNPRSLZFG-SNYZSRNZSA-M. The full InChI is InChI=1S/C28H30ClNO4S.Li/c1-19-7-3-5-9-22(19)24-17-20(18-34-15-13-21-8-4-6-10-25(21)29)11-12-23(24)27(31)30-26(28(32)33)14-16-35-2;/h3-12,17,26H,13-16,18H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/t26-;/m0./s1.

What are the key properties of lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 518.00 g/mol, XLogP of 1.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70225190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).