(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid

C38H32FNO5S — CID 91581862

IUPAC(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NCCS(=O)(=O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C38H32FNO5S/c39-31-18-10-27(11-19-31)24-34(38(41)42)40-22-23-46(43,44)32-20-16-29(17-21-32)28-12-14-30(15-13-28)37-33-8-4-5-9-35(33)45-36(37)25-26-6-2-1-3-7-26/h1-21,34,40H,22-25H2,(H,41,42)/t34-/m0/s1
InChIKeyCDDWLFBOEDYPEM-UMSFTDKQSA-N
MW633.74 g/mol
LogP7.56
Rot. Bonds12

About (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 91581862) has the molecular formula C38H32FNO5S and a molecular weight of 633.74 g/mol. Its IUPAC name is (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID91581862
Molecular FormulaC38H32FNO5S
Molecular Weight633.74 g/mol
Exact Mass633.20
IUPAC Name(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NCCS(=O)(=O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C38H32FNO5S/c39-31-18-10-27(11-19-31)24-34(38(41)42)40-22-23-46(43,44)32-20-16-29(17-21-32)28-12-14-30(15-13-28)37-33-8-4-5-9-35(33)45-36(37)25-26-6-2-1-3-7-26/h1-21,34,40H,22-25H2,(H,41,42)/t34-/m0/s1
InChIKeyCDDWLFBOEDYPEM-UMSFTDKQSA-N
XLogP7.56
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
CID 68980048
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2R)-2-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 119366986
2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylmethylamino]-3-(3-fluorophenyl)propanoic acid
CID 68980872
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
CID 11239125
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid (CID 91581862) is (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)NCCS(=O)(=O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.
What is the InChIKey of (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CDDWLFBOEDYPEM-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H32FNO5S/c39-31-18-10-27(11-19-31)24-34(38(41)42)40-22-23-46(43,44)32-20-16-29(17-21-32)28-12-14-30(15-13-28)37-33-8-4-5-9-35(33)45-36(37)25-26-6-2-1-3-7-26/h1-21,34,40H,22-25H2,(H,41,42)/t34-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 633.74 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 91581862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).