lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C27H27ClLiNO4S — CID 59948656

IUPAClithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C27H28ClNO4S.Li/c1-18-5-3-4-6-22(18)24-15-20(17-33-16-19-7-10-21(28)11-8-19)9-12-23(24)26(30)29-25(27(31)32)13-14-34-2;/h3-12,15,25H,13-14,16-17H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1/t25-;/m0./s1
InChIKeySCZLHQJMARYDHU-UQIIZPHYSA-M
MW503.98 g/mol
LogP1.64
Rot. Bonds11

About lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59948656) has the molecular formula C27H27ClLiNO4S and a molecular weight of 503.98 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59948656
Molecular FormulaC27H27ClLiNO4S
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Namelithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C27H28ClNO4S.Li/c1-18-5-3-4-6-22(18)24-15-20(17-33-16-19-7-10-21(28)11-8-19)9-12-23(24)26(30)29-25(27(31)32)13-14-34-2;/h3-12,15,25H,13-14,16-17H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1/t25-;/m0./s1
InChIKeySCZLHQJMARYDHU-UQIIZPHYSA-M
XLogP1.64
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948980
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
CID 70226529
CID 70226529
lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59948656) is lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COCc2ccc(Cl)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SCZLHQJMARYDHU-UQIIZPHYSA-M. The full InChI is InChI=1S/C27H28ClNO4S.Li/c1-18-5-3-4-6-22(18)24-15-20(17-33-16-19-7-10-21(28)11-8-19)9-12-23(24)26(30)29-25(27(31)32)13-14-34-2;/h3-12,15,25H,13-14,16-17H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1/t25-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 503.98 g/mol, XLogP of 1.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59948656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).