lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C33H32LiN3O5S — CID 20698991

About lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20698991) has the molecular formula C33H32LiN3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 20698991
• Molecular Formula: C33H32LiN3O5S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.22
• IUPAC Name: lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C33H33N3O5S.Li/c1-23-9-6-7-14-28(23)30-19-25(15-16-29(30)32(37)34-31(33(38)39)17-18-42-2)22-35(21-24-10-4-3-5-11-24)26-12-8-13-27(20-26)36(40)41;/h3-16,19-20,31H,17-18,21-22H2,1-2H3,(H,34,37)(H,38,39);/q;+1/p-1/t31-;/m0./s1
• InChIKey: ATHTXFGRKAQJFY-YNMZEGNTSA-M
• XLogP: 2.38
• TPSA: 115.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20698991) is lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is ATHTXFGRKAQJFY-YNMZEGNTSA-M. The full InChI is InChI=1S/C33H33N3O5S.Li/c1-23-9-6-7-14-28(23)30-19-25(15-16-29(30)32(37)34-31(33(38)39)17-18-42-2)22-35(21-24-10-4-3-5-11-24)26-12-8-13-27(20-26)36(40)41;/h3-16,19-20,31H,17-18,21-22H2,1-2H3,(H,34,37)(H,38,39);/q;+1/p-1/t31-;/m0./s1.

What are the key properties of lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 589.64 g/mol, XLogP of 2.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20698991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).