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

C33H34LiNO3S — CID 173282343

IUPAClithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C33H33NO3S.Li.H/c1-23-9-6-7-14-28(23)30-22-25(17-18-29(30)32(35)34-31(33(36)37)19-20-38-2)16-15-24-10-8-13-27(21-24)26-11-4-3-5-12-26;;/h3-14,17-18,21-22,31H,15-16,19-20H2,1-2H3,(H,34,35)(H,36,37);;/q;+1;-1
InChIKeyORBZTNKAYCLNBL-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.17
Rot. Bonds11

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

lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173282343) has the molecular formula C33H34LiNO3S and a molecular weight of 531.65 g/mol. Its IUPAC name is lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID173282343
Molecular FormulaC33H34LiNO3S
Molecular Weight531.65 g/mol
Exact Mass531.24
IUPAC Namelithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C33H33NO3S.Li.H/c1-23-9-6-7-14-28(23)30-22-25(17-18-29(30)32(35)34-31(33(36)37)19-20-38-2)16-15-24-10-8-13-27(21-24)26-11-4-3-5-12-26;;/h3-14,17-18,21-22,31H,15-16,19-20H2,1-2H3,(H,34,35)(H,36,37);;/q;+1;-1
InChIKeyORBZTNKAYCLNBL-UHFFFAOYSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998
lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173282343) is lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ORBZTNKAYCLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3S.Li.H/c1-23-9-6-7-14-28(23)30-22-25(17-18-29(30)32(35)34-31(33(36)37)19-20-38-2)16-15-24-10-8-13-27(21-24)26-11-4-3-5-12-26;;/h3-14,17-18,21-22,31H,15-16,19-20H2,1-2H3,(H,34,35)(H,36,37);;/q;+1;-1.
What are the key properties of lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 531.65 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173282343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).