lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate

C33H32LiNO3S — CID 20648995

IUPAClithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H33NO3S.Li/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/p-1
InChIKeyRRPKIOLRUPJKKM-UHFFFAOYSA-M
MW529.63 g/mol
LogP2.72
Rot. Bonds11

About lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20648995) has the molecular formula C33H32LiNO3S and a molecular weight of 529.63 g/mol. Its IUPAC name is lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20648995
Molecular FormulaC33H32LiNO3S
Molecular Weight529.63 g/mol
Exact Mass529.23
IUPAC Namelithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H33NO3S.Li/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/p-1
InChIKeyRRPKIOLRUPJKKM-UHFFFAOYSA-M
XLogP2.72
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
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 (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
lithium (2S)-2-[[4-[(N-benzyl-3-nitroanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698991
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium 2-[[4-(4-hydroxy-4-naphthalen-2-ylbutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648734
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 20648995) is lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CCc2cccc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RRPKIOLRUPJKKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO3S.Li/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/p-1.
What are the key properties of lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 529.63 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20648995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).