lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C31H31ClLiNO5S — CID 173281150

About lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281150) has the molecular formula C31H31ClLiNO5S and a molecular weight of 572.05 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281150
• Molecular Formula: C31H31ClLiNO5S
• Molecular Weight: 572.05 g/mol
• Exact Mass: 571.18
• IUPAC Name: lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C31H30ClNO5S.Li.H/c1-20-5-3-4-6-25(20)27-17-21(7-13-26(27)30(34)33-28(31(35)36)15-16-39-2)18-37-19-24-12-14-29(38-24)22-8-10-23(32)11-9-22;;/h3-14,17,28H,15-16,18-19H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1/t28-;;/m0../s1
• InChIKey: GBEDFGYXFPNREJ-ZXVJYWQYSA-N
• XLogP: 4.34
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.05
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281150) is lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

What is the InChIKey of lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is GBEDFGYXFPNREJ-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H30ClNO5S.Li.H/c1-20-5-3-4-6-25(20)27-17-21(7-13-26(27)30(34)33-28(31(35)36)15-16-39-2)18-37-19-24-12-14-29(38-24)22-8-10-23(32)11-9-22;;/h3-14,17,28H,15-16,18-19H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1/t28-;;/m0../s1.

What are the key properties of lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 572.05 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).