(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid

C35H24F3NO4S — CID 68818054

IUPAC(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O)c1c(F)cc(F)cc1F
InChIInChI=1S/C35H24F3NO4S/c36-24-16-28(37)32(29(38)17-24)34(40)39-30(35(41)42)19-44-18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)25-5-3-6-27-26-4-1-2-7-31(26)43-33(25)27/h1-17,30H,18-19H2,(H,39,40)(H,41,42)/t30-/m0/s1
InChIKeyOACCURAYVAWZEW-PMERELPUSA-N
MW611.64 g/mol
LogP8.45
Rot. Bonds9

About (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid

(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid (PubChem CID 68818054) has the molecular formula C35H24F3NO4S and a molecular weight of 611.64 g/mol. Its IUPAC name is (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
PubChem CID68818054
Molecular FormulaC35H24F3NO4S
Molecular Weight611.64 g/mol
Exact Mass611.14
IUPAC Name(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O)c1c(F)cc(F)cc1F
InChIInChI=1S/C35H24F3NO4S/c36-24-16-28(37)32(29(38)17-24)34(40)39-30(35(41)42)19-44-18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)25-5-3-6-27-26-4-1-2-7-31(26)43-33(25)27/h1-17,30H,18-19H2,(H,39,40)(H,41,42)/t30-/m0/s1
InChIKeyOACCURAYVAWZEW-PMERELPUSA-N
XLogP8.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 11453801
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 59696205
3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11570092
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11650333
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 69298204
2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
CID 150516724
3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11713318
3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11671342
4-[4-[1-(4-dibenzofuran-4-ylphenyl)-4-(2,5-diphenylphenyl)butan-2-yl]phenyl]dibenzofuran
CID 167122557

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid (CID 68818054) is (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O)c1c(F)cc(F)cc1F.
What is the InChIKey of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The InChIKey is OACCURAYVAWZEW-PMERELPUSA-N. The full InChI is InChI=1S/C35H24F3NO4S/c36-24-16-28(37)32(29(38)17-24)34(40)39-30(35(41)42)19-44-18-20-8-10-21(11-9-20)22-12-14-23(15-13-22)25-5-3-6-27-26-4-1-2-7-31(26)43-33(25)27/h1-17,30H,18-19H2,(H,39,40)(H,41,42)/t30-/m0/s1.
What are the key properties of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid?
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid has a molecular weight of 611.64 g/mol, XLogP of 8.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 68818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).