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

C32H33NO5S — CID 70225570

IUPAC(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C(OCCc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-21-24(14-15-26(27)31(34)33-28(32(35)36)17-20-39-2)30(29-13-8-18-37-29)38-19-16-23-10-4-3-5-11-23/h3-15,18,21,28,30H,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)/t28-,30?/m0/s1
InChIKeyHYAHYIXCZZQGGQ-MBCWZBCWSA-N
MW543.69 g/mol
LogP6.54
Rot. Bonds13

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

(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70225570) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70225570
Molecular FormulaC32H33NO5S
Molecular Weight543.69 g/mol
Exact Mass543.21
IUPAC Name(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C(OCCc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-21-24(14-15-26(27)31(34)33-28(32(35)36)17-20-39-2)30(29-13-8-18-37-29)38-19-16-23-10-4-3-5-11-23/h3-15,18,21,28,30H,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)/t28-,30?/m0/s1
InChIKeyHYAHYIXCZZQGGQ-MBCWZBCWSA-N
XLogP6.54
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 ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014026
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[4-[2-(furan-2-yl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014358
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;hydride;2-[[4-[methoxy(thiophen-3-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282004
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70225570) is (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(C(OCCc2ccccc2)c2ccco2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HYAHYIXCZZQGGQ-MBCWZBCWSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-22-9-6-7-12-25(22)27-21-24(14-15-26(27)31(34)33-28(32(35)36)17-20-39-2)30(29-13-8-18-37-29)38-19-16-23-10-4-3-5-11-23/h3-15,18,21,28,30H,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)/t28-,30?/m0/s1.
What are the key properties of (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[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 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70225570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).