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

C28H32LiNO4S — CID 173282028

IUPAClithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2cccc(C)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C28H31NO4S.Li.H/c1-19-7-6-9-21(15-19)17-33-18-22-11-12-24(25(16-22)23-10-5-4-8-20(23)2)27(30)29-26(28(31)32)13-14-34-3;;/h4-12,15-16,26H,13-14,17-18H2,1-3H3,(H,29,30)(H,31,32);;/q;+1;-1/t26-;;/m0../s1
InChIKeySGZFNZAYPAAXMR-ROPHLPQBSA-N
MW485.58 g/mol
LogP2.74
Rot. Bonds11

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

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173282028) has the molecular formula C28H32LiNO4S and a molecular weight of 485.58 g/mol. Its IUPAC name is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID173282028
Molecular FormulaC28H32LiNO4S
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Namelithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2cccc(C)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C28H31NO4S.Li.H/c1-19-7-6-9-21(15-19)17-33-18-22-11-12-24(25(16-22)23-10-5-4-8-20(23)2)27(30)29-26(28(31)32)13-14-34-3;;/h4-12,15-16,26H,13-14,17-18H2,1-3H3,(H,29,30)(H,31,32);;/q;+1;-1/t26-;;/m0../s1
InChIKeySGZFNZAYPAAXMR-ROPHLPQBSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
(2S)-2-[[4-[[3-(dimethylamino)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20640695
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
CID 70226529
CID 70226529
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173282028) is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COCc2cccc(C)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SGZFNZAYPAAXMR-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H31NO4S.Li.H/c1-19-7-6-9-21(15-19)17-33-18-22-11-12-24(25(16-22)23-10-5-4-8-20(23)2)27(30)29-26(28(31)32)13-14-34-3;;/h4-12,15-16,26H,13-14,17-18H2,1-3H3,(H,29,30)(H,31,32);;/q;+1;-1/t26-;;/m0../s1.
What are the key properties of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 485.58 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173282028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).