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

C30H26ClF2NO5S — CID 70225689

IUPAC2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C30H26ClF2NO5S/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19/h2-11,14-15,27H,12-13,16-17H2,1H3,(H,34,35)(H,36,37)
InChIKeyXIXFEMDDDPUXPS-UHFFFAOYSA-N
MW586.06 g/mol
LogP7.20
Rot. Bonds12

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 70225689) 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 CID70225689
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
SMILESCSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C30H26ClF2NO5S/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19/h2-11,14-15,27H,12-13,16-17H2,1H3,(H,34,35)(H,36,37)
InChIKeyXIXFEMDDDPUXPS-UHFFFAOYSA-N
XLogP7.20
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281784
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]-methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014003
lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281958
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281648
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931100
(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949204
2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436309
lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281503

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 70225689) 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 CSCCC(NC(=O)c1ccc(COCc2ccc(-c3ccc(F)cc3)o2)cc1-c1ccc(F)cc1Cl)C(=O)O.
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 XIXFEMDDDPUXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2NO5S/c1-40-13-12-27(30(36)37)34-29(35)24-9-2-18(14-25(24)23-10-7-21(33)15-26(23)31)16-38-17-22-8-11-28(39-22)19-3-5-20(32)6-4-19/h2-11,14-15,27H,12-13,16-17H2,1H3,(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 7.20, 12 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 70225689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).