lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H41LiN2O6S — CID 173281672

About lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173281672) has the molecular formula C30H41LiN2O6S and a molecular weight of 564.67 g/mol. Its IUPAC name is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 173281672
• Molecular Formula: C30H41LiN2O6S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.28
• IUPAC Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C30H40N2O6S.Li.H/c1-20-8-6-7-9-23(20)25-18-21(10-11-24(25)27(33)31-26(28(34)35)14-17-39-5)19-37-22-12-15-32(16-13-22)29(36)38-30(2,3)4;;/h6-11,18,22,26H,12-17,19H2,1-5H3,(H,31,33)(H,34,35);;/q;+1;-1/t26-;;/m0../s1
• InChIKey: KNEGRYMPXMQIMZ-ROPHLPQBSA-N
• XLogP: 2.63
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173281672) is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

What is the InChIKey of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KNEGRYMPXMQIMZ-ROPHLPQBSA-N. The full InChI is InChI=1S/C30H40N2O6S.Li.H/c1-20-8-6-7-9-23(20)25-18-21(10-11-24(25)27(33)31-26(28(34)35)14-17-39-5)19-37-22-12-15-32(16-13-22)29(36)38-30(2,3)4;;/h6-11,18,22,26H,12-17,19H2,1-5H3,(H,31,33)(H,34,35);;/q;+1;-1/t26-;;/m0../s1.

What are the key properties of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 564.67 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173281672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).