2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C26H29NO5S — CID 22014358

IUPAC2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(COCCc2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18-6-3-4-8-21(18)23-16-19(17-31-14-11-20-7-5-13-32-20)9-10-22(23)25(28)27-24(26(29)30)12-15-33-2/h3-10,13,16,24H,11-12,14-15,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVLJASKMRGCJNON-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.95
Rot. Bonds12

About 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014358) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014358
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(COCCc2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18-6-3-4-8-21(18)23-16-19(17-31-14-11-20-7-5-13-32-20)9-10-22(23)25(28)27-24(26(29)30)12-15-33-2/h3-10,13,16,24H,11-12,14-15,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVLJASKMRGCJNON-UHFFFAOYSA-N
XLogP4.95
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014026
CID 70226529
CID 70226529
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014358) is 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(COCCc2ccco2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VLJASKMRGCJNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18-6-3-4-8-21(18)23-16-19(17-31-14-11-20-7-5-13-32-20)9-10-22(23)25(28)27-24(26(29)30)12-15-33-2/h3-10,13,16,24H,11-12,14-15,17H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 467.59 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).