lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride

C30H42LiNO4S — CID 173281976

About lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281976) has the molecular formula C30H42LiNO4S and a molecular weight of 519.68 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281976
• Molecular Formula: C30H42LiNO4S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.30
• IUPAC Name: lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@@H](C(=O)O)N(C)C(=O)c1ccc(COCCCC2CCCCC2)cc1-c1ccccc1C.[H-].[Li+]
• InChI: InChI=1S/C30H41NO4S.Li.H/c1-22-10-7-8-14-25(22)27-20-24(21-35-18-9-13-23-11-5-4-6-12-23)15-16-26(27)29(32)31(2)28(30(33)34)17-19-36-3;;/h7-8,10,14-16,20,23,28H,4-6,9,11-13,17-19,21H2,1-3H3,(H,33,34);;/q;+1;-1/t28-;;/m0../s1
• InChIKey: CLBMRHHVIVTUAB-ZXVJYWQYSA-N
• XLogP: 3.93
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride (CID 173281976) is lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@@H](C(=O)O)N(C)C(=O)c1ccc(COCCCC2CCCCC2)cc1-c1ccccc1C.[H-].[Li+].

What is the InChIKey of lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is CLBMRHHVIVTUAB-ZXVJYWQYSA-N. The full InChI is InChI=1S/C30H41NO4S.Li.H/c1-22-10-7-8-14-25(22)27-20-24(21-35-18-9-13-23-11-5-4-6-12-23)15-16-26(27)29(32)31(2)28(30(33)34)17-19-36-3;;/h7-8,10,14-16,20,23,28H,4-6,9,11-13,17-19,21H2,1-3H3,(H,33,34);;/q;+1;-1/t28-;;/m0../s1.

What are the key properties of lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride?

lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 519.68 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).