2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H33NO5S — CID 22014026

IUPAC2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(COC(Cc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-19-24(14-15-26(27)31(34)33-28(32(35)36)16-18-39-2)21-38-30(29-13-8-17-37-29)20-23-10-4-3-5-11-23/h3-15,17,19,28,30H,16,18,20-21H2,1-2H3,(H,33,34)(H,35,36)
InChIKeySSQVHPDGZVWHCN-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.69
Rot. Bonds13

About 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014026) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014026
Molecular FormulaC32H33NO5S
Molecular Weight543.69 g/mol
Exact Mass543.21
IUPAC Name2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(COC(Cc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-19-24(14-15-26(27)31(34)33-28(32(35)36)16-18-39-2)21-38-30(29-13-8-17-37-29)20-23-10-4-3-5-11-23/h3-15,17,19,28,30H,16,18,20-21H2,1-2H3,(H,33,34)(H,35,36)
InChIKeySSQVHPDGZVWHCN-UHFFFAOYSA-N
XLogP6.69
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014358
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953634
2-[[4-[[2-ethylsulfanyl-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623342
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014026) is 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(COC(Cc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SSQVHPDGZVWHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-19-24(14-15-26(27)31(34)33-28(32(35)36)16-18-39-2)21-38-30(29-13-8-17-37-29)20-23-10-4-3-5-11-23/h3-15,17,19,28,30H,16,18,20-21H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).