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

C30H30ClLiN2O4S2 — CID 173281494

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

lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281494) has the molecular formula C30H30ClLiN2O4S2 and a molecular weight of 589.11 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281494
• Molecular Formula: C30H30ClLiN2O4S2
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.15
• IUPAC Name: lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCc2cnc(-c3ccc(Cl)cc3)s2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C30H29ClN2O4S2.Li.H/c1-19-5-3-4-6-24(19)26-15-20(7-12-25(26)28(34)33-27(30(35)36)13-14-38-2)17-37-18-23-16-32-29(39-23)21-8-10-22(31)11-9-21;;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1/t27-;;/m0../s1
• InChIKey: SVBZMWHVBDHOPR-LPCSYZHESA-N
• XLogP: 4.21
• TPSA: 88.52 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	589.11
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281494) is lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

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

The canonical SMILES for lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(COCc2cnc(-c3ccc(Cl)cc3)s2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

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

The InChIKey is SVBZMWHVBDHOPR-LPCSYZHESA-N. The full InChI is InChI=1S/C30H29ClN2O4S2.Li.H/c1-19-5-3-4-6-24(19)26-15-20(7-12-25(26)28(34)33-27(30(35)36)13-14-38-2)17-37-18-23-16-32-29(39-23)21-8-10-22(31)11-9-21;;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);;/q;+1;-1/t27-;;/m0../s1.

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

lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 589.11 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).