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

C31H30LiNO3S — CID 173281862

IUPAClithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C31H29NO3S.Li.H/c1-21-8-6-7-11-26(21)28-20-25(24-14-12-23(13-15-24)22-9-4-3-5-10-22)16-17-27(28)30(33)32-29(31(34)35)18-19-36-2;;/h3-17,20,29H,18-19H2,1-2H3,(H,32,33)(H,34,35);;/q;+1;-1
InChIKeyGNFIDSJSAFEJDX-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.05
Rot. Bonds9

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

lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173281862) has the molecular formula C31H30LiNO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID173281862
Molecular FormulaC31H30LiNO3S
Molecular Weight503.59 g/mol
Exact Mass503.21
IUPAC Namelithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C31H29NO3S.Li.H/c1-21-8-6-7-11-26(21)28-20-25(24-14-12-23(13-15-24)22-9-4-3-5-10-22)16-17-27(28)30(33)32-29(31(34)35)18-19-36-2;;/h3-17,20,29H,18-19H2,1-2H3,(H,32,33)(H,34,35);;/q;+1;-1
InChIKeyGNFIDSJSAFEJDX-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
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
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
CID 22014263
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173281862) is lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GNFIDSJSAFEJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S.Li.H/c1-21-8-6-7-11-26(21)28-20-25(24-14-12-23(13-15-24)22-9-4-3-5-10-22)16-17-27(28)30(33)32-29(31(34)35)18-19-36-2;;/h3-17,20,29H,18-19H2,1-2H3,(H,32,33)(H,34,35);;/q;+1;-1.
What are the key properties of lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 503.59 g/mol, XLogP of 4.05, 9 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-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173281862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).