2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H26ClF2NO5S — CID 22014003

IUPAC2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccc(F)cc2Cl)c1)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C30H26ClF2NO5S/c1-38-28(27-12-11-26(39-27)17-3-6-19(32)7-4-17)18-5-9-22(29(35)34-25(30(36)37)13-14-40-2)23(15-18)21-10-8-20(33)16-24(21)31/h3-12,15-16,25,28H,13-14H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyFMRUNPKLFJMBOV-UHFFFAOYSA-N
MW586.06 g/mol
LogP7.22
Rot. Bonds11

About 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014003) has the molecular formula C30H26ClF2NO5S and a molecular weight of 586.06 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014003
Molecular FormulaC30H26ClF2NO5S
Molecular Weight586.06 g/mol
Exact Mass585.12
IUPAC Name2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccc(F)cc2Cl)c1)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C30H26ClF2NO5S/c1-38-28(27-12-11-26(39-27)17-3-6-19(32)7-4-17)18-5-9-22(29(35)34-25(30(36)37)13-14-40-2)23(15-18)21-10-8-20(33)16-24(21)31/h3-12,15-16,25,28H,13-14H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyFMRUNPKLFJMBOV-UHFFFAOYSA-N
XLogP7.22
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305
lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225689
lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281784
lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281776
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-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281736
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436309
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014003) is 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccc(F)cc2Cl)c1)c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FMRUNPKLFJMBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2NO5S/c1-38-28(27-12-11-26(39-27)17-3-6-19(32)7-4-17)18-5-9-22(29(35)34-25(30(36)37)13-14-40-2)23(15-18)21-10-8-20(33)16-24(21)31/h3-12,15-16,25,28H,13-14H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 586.06 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).