lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H32LiNO3S — CID 70227963

IUPAClithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CCCc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H33NO3S.Li/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2;/h3-6,8,11-17,20-21,30H,7,9-10,18-19H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t30-;/m0./s1
InChIKeyLDGVKTXUVXUCMX-CZCBIWLKSA-M
MW517.62 g/mol
LogP2.60
Rot. Bonds11

About lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70227963) has the molecular formula C32H32LiNO3S and a molecular weight of 517.62 g/mol. Its IUPAC name is lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID70227963
Molecular FormulaC32H32LiNO3S
Molecular Weight517.62 g/mol
Exact Mass517.23
IUPAC Namelithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CCCc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H33NO3S.Li/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2;/h3-6,8,11-17,20-21,30H,7,9-10,18-19H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t30-;/m0./s1
InChIKeyLDGVKTXUVXUCMX-CZCBIWLKSA-M
XLogP2.60
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648734
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
(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 (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699222
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
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

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 70227963) is lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CCCc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LDGVKTXUVXUCMX-CZCBIWLKSA-M. The full InChI is InChI=1S/C32H33NO3S.Li/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2;/h3-6,8,11-17,20-21,30H,7,9-10,18-19H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t30-;/m0./s1.
What are the key properties of lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 517.62 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70227963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).