lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C28H32LiNO4S — CID 173281786

About lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173281786) has the molecular formula C28H32LiNO4S and a molecular weight of 485.58 g/mol. Its IUPAC name is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 173281786
• Molecular Formula: C28H32LiNO4S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCCc2ccccc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C28H31NO4S.Li.H/c1-20-8-6-7-11-23(20)25-18-22(19-33-16-14-21-9-4-3-5-10-21)12-13-24(25)27(30)29-26(28(31)32)15-17-34-2;;/h3-13,18,26H,14-17,19H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/t26-;;/m0../s1
• InChIKey: HKCJNEKCPWVENB-ROPHLPQBSA-N
• XLogP: 2.47
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173281786) is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COCCc2ccccc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

What is the InChIKey of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is HKCJNEKCPWVENB-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H31NO4S.Li.H/c1-20-8-6-7-11-23(20)25-18-22(19-33-16-14-21-9-4-3-5-10-21)12-13-24(25)27(30)29-26(28(31)32)15-17-34-2;;/h3-13,18,26H,14-17,19H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/t26-;;/m0../s1.

What are the key properties of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 485.58 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173281786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).