2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C32H37NO7S2 — CID 20623070

IUPAC2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCSCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C32H37NO7S2/c1-4-41-20-30(23-10-12-29-24(18-23)13-15-39-29)40-19-22-9-11-26(27(17-22)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)14-16-42(3,37)38/h5-12,17-18,28,30H,4,13-16,19-20H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyMUHWDLFNBAMSTA-UHFFFAOYSA-N
MW611.78 g/mol
LogP5.23
Rot. Bonds14

About 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623070) has the molecular formula C32H37NO7S2 and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623070
Molecular FormulaC32H37NO7S2
Molecular Weight611.78 g/mol
Exact Mass611.20
IUPAC Name2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCSCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C32H37NO7S2/c1-4-41-20-30(23-10-12-29-24(18-23)13-15-39-29)40-19-22-9-11-26(27(17-22)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)14-16-42(3,37)38/h5-12,17-18,28,30H,4,13-16,19-20H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyMUHWDLFNBAMSTA-UHFFFAOYSA-N
XLogP5.23
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[[2-ethylsulfanyl-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623342
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949095
2-[[4-[[2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623336
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948601
(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-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623084
2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623855
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014026
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
(2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623070) is 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCSCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is MUHWDLFNBAMSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO7S2/c1-4-41-20-30(23-10-12-29-24(18-23)13-15-39-29)40-19-22-9-11-26(27(17-22)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)14-16-42(3,37)38/h5-12,17-18,28,30H,4,13-16,19-20H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 611.78 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).