lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C28H36LiNO3S — CID 173282164

IUPAClithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(/C=C/CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C28H35NO3S.Li.H/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2;;/h6-9,13-16,19,21,26H,3-5,10-12,17-18H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b13-8+;;
InChIKeyWUWJUJYGPANZLV-LIYVDSPJSA-N
MW473.61 g/mol
LogP3.70
Rot. Bonds10

About lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173282164) has the molecular formula C28H36LiNO3S and a molecular weight of 473.61 g/mol. Its IUPAC name is lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173282164
Molecular FormulaC28H36LiNO3S
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Namelithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(/C=C/CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C28H35NO3S.Li.H/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2;;/h6-9,13-16,19,21,26H,3-5,10-12,17-18H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b13-8+;;
InChIKeyWUWJUJYGPANZLV-LIYVDSPJSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Related Compounds

(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014520
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18361285
2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001392
2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylprop-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227642
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173282164) is lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(/C=C/CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is WUWJUJYGPANZLV-LIYVDSPJSA-N. The full InChI is InChI=1S/C28H35NO3S.Li.H/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2;;/h6-9,13-16,19,21,26H,3-5,10-12,17-18H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b13-8+;;.
What are the key properties of lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 473.61 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173282164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).