lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C31H31FLiNO5S — CID 173281776

IUPAClithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2F)o1.[H-].[Li+]
InChIInChI=1S/C31H30FNO5S.Li.H/c1-19-8-4-5-9-21(19)24-18-20(12-13-22(24)30(34)33-26(31(35)36)16-17-39-3)29(37-2)28-15-14-27(38-28)23-10-6-7-11-25(23)32;;/h4-15,18,26,29H,16-17H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyJBUJSXLRDKQLFL-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.85
Rot. Bonds11

About lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281776) has the molecular formula C31H31FLiNO5S and a molecular weight of 555.60 g/mol. Its IUPAC name is lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173281776
Molecular FormulaC31H31FLiNO5S
Molecular Weight555.60 g/mol
Exact Mass555.21
IUPAC Namelithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2F)o1.[H-].[Li+]
InChIInChI=1S/C31H30FNO5S.Li.H/c1-19-8-4-5-9-21(19)24-18-20(12-13-22(24)30(34)33-26(31(35)36)16-17-39-3)29(37-2)28-15-14-27(38-28)23-10-6-7-11-25(23)32;;/h4-15,18,26,29H,16-17H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyJBUJSXLRDKQLFL-UHFFFAOYSA-N
XLogP3.85
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014227
lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305
lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium;hydride;2-[[4-[methoxy(thiophen-3-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282004
lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281736
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014003
lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014012
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281776) is lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2F)o1.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is JBUJSXLRDKQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5S.Li.H/c1-19-8-4-5-9-21(19)24-18-20(12-13-22(24)30(34)33-26(31(35)36)16-17-39-3)29(37-2)28-15-14-27(38-28)23-10-6-7-11-25(23)32;;/h4-15,18,26,29H,16-17H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1.
What are the key properties of lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 555.60 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).