(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C26H23F2NO5S — CID 86280921

IUPAC(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CC[C@H](O)[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO5S/c1-35-23-13-21(28)20(27)12-19(23)16-5-7-18(8-6-16)34-14-15-3-2-4-17(11-15)25(31)29-10-9-22(30)24(29)26(32)33/h2-8,11-13,22,24,30H,9-10,14H2,1H3,(H,32,33)/t22-,24-/m0/s1
InChIKeyWWSZOKMKYKTBMX-UPVQGACJSA-N
MW499.54 g/mol
LogP4.59
Rot. Bonds7

About (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid

(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 86280921) has the molecular formula C26H23F2NO5S and a molecular weight of 499.54 g/mol. Its IUPAC name is (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID86280921
Molecular FormulaC26H23F2NO5S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CC[C@H](O)[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO5S/c1-35-23-13-21(28)20(27)12-19(23)16-5-7-18(8-6-16)34-14-15-3-2-4-17(11-15)25(31)29-10-9-22(30)24(29)26(32)33/h2-8,11-13,22,24,30H,9-10,14H2,1H3,(H,32,33)/t22-,24-/m0/s1
InChIKeyWWSZOKMKYKTBMX-UPVQGACJSA-N
XLogP4.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565560
(2S)-1-[3-[[4-(4-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565632
(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565706
(2S)-1-[3-[[4-(4,5-difluoro-2-formyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565772
(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565774
(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565844
(2S)-1-[3-[[4-(6-fluoro-2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555410
1-[3-({[3',4'-difluoro-5'-(2-hydroxypropoxy) biphenyl-4-yl]oxy}methyl)benzoyl]-L-proline
CID 89555413
(2S)-1-[3-[[4-[4,5-difluoro-2-(2-oxopropylsulfanyl)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555418
1-(3-{[(4',5'-difluoro-2'-formylbiphenyl-4-yl)oxy]methyl}benzoyl)-L-proline
CID 89555424
(2S)-1-[3-[[4-(4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555425

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 86280921) is (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CC[C@H](O)[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WWSZOKMKYKTBMX-UPVQGACJSA-N. The full InChI is InChI=1S/C26H23F2NO5S/c1-35-23-13-21(28)20(27)12-19(23)16-5-7-18(8-6-16)34-14-15-3-2-4-17(11-15)25(31)29-10-9-22(30)24(29)26(32)33/h2-8,11-13,22,24,30H,9-10,14H2,1H3,(H,32,33)/t22-,24-/m0/s1.
What are the key properties of (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).