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

C33H34LiNO6S — CID 173281958

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

lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281958) has the molecular formula C33H34LiNO6S and a molecular weight of 579.64 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281958
• Molecular Formula: C33H34LiNO6S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.23
• IUPAC Name: lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(C(C)=O)cc3)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C33H33NO6S.Li.H/c1-21-6-4-5-7-27(21)29-18-23(8-14-28(29)32(36)34-30(33(37)38)16-17-41-3)19-39-20-26-13-15-31(40-26)25-11-9-24(10-12-25)22(2)35;;/h4-15,18,30H,16-17,19-20H2,1-3H3,(H,34,36)(H,37,38);;/q;+1;-1/t30-;;/m0../s1
• InChIKey: MWYBWFNCULNNCO-ARIINYJRSA-N
• XLogP: 3.89
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281958) is lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)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-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

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

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

The InChIKey is MWYBWFNCULNNCO-ARIINYJRSA-N. The full InChI is InChI=1S/C33H33NO6S.Li.H/c1-21-6-4-5-7-27(21)29-18-23(8-14-28(29)32(36)34-30(33(37)38)16-17-41-3)19-39-20-26-13-15-31(40-26)25-11-9-24(10-12-25)22(2)35;;/h4-15,18,30H,16-17,19-20H2,1-3H3,(H,34,36)(H,37,38);;/q;+1;-1/t30-;;/m0../s1.

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

lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 579.64 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).