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

C33H33LiNO3S+ — CID 22001442

IUPAClithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCc2ccccc2-c2ccccc2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C33H33NO3S.Li/c1-23-10-6-8-14-27(23)30-22-24(17-19-29(30)32(35)34-31(33(36)37)20-21-38-2)16-18-26-13-7-9-15-28(26)25-11-4-3-5-12-25;/h3-15,17,19,22,31H,16,18,20-21H2,1-2H3,(H,34,35)(H,36,37);/q;+1
InChIKeyMKXNDJXYIJEIFW-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.05
Rot. Bonds11

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

lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001442) has the molecular formula C33H33LiNO3S+ and a molecular weight of 530.64 g/mol. Its IUPAC name is lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22001442
Molecular FormulaC33H33LiNO3S+
Molecular Weight530.64 g/mol
Exact Mass530.23
IUPAC Namelithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCc2ccccc2-c2ccccc2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C33H33NO3S.Li/c1-23-10-6-8-14-27(23)30-22-24(17-19-29(30)32(35)34-31(33(36)37)20-21-38-2)16-18-26-13-7-9-15-28(26)25-11-4-3-5-12-25;/h3-15,17,19,22,31H,16,18,20-21H2,1-2H3,(H,34,35)(H,36,37);/q;+1
InChIKeyMKXNDJXYIJEIFW-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998
(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;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699616
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001442) is lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CCc2ccccc2-c2ccccc2)cc1-c1ccccc1C)C(=O)O.[Li+].
What is the InChIKey of lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MKXNDJXYIJEIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3S.Li/c1-23-10-6-8-14-27(23)30-22-24(17-19-29(30)32(35)34-31(33(36)37)20-21-38-2)16-18-26-13-7-9-15-28(26)25-11-4-3-5-12-25;/h3-15,17,19,22,31H,16,18,20-21H2,1-2H3,(H,34,35)(H,36,37);/q;+1.
What are the key properties of lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 530.64 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).