lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C30H30ClLiN2O5S — CID 173281503

About lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281503) has the molecular formula C30H30ClLiN2O5S and a molecular weight of 573.04 g/mol. Its IUPAC name is lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281503
• Molecular Formula: C30H30ClLiN2O5S
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.17
• IUPAC Name: lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCCC(NC(=O)c1ccc(COCc2cnc(-c3ccccc3Cl)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C30H29ClN2O5S.Li.H/c1-19-7-3-4-8-22(19)25-15-20(11-12-23(25)28(34)33-27(30(35)36)13-14-39-2)17-37-18-21-16-32-29(38-21)24-9-5-6-10-26(24)31;;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1
• InChIKey: ZZBZXIUQJAWFAR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281503) is lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(COCc2cnc(-c3ccccc3Cl)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

What is the InChIKey of lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is ZZBZXIUQJAWFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5S.Li.H/c1-19-7-3-4-8-22(19)25-15-20(11-12-23(25)28(34)33-27(30(35)36)13-14-39-2)17-37-18-21-16-32-29(38-21)24-9-5-6-10-26(24)31;;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1.

What are the key properties of lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 573.04 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).