(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C27H25NO5S — CID 24901488

IUPAC(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(/C=C/c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30)/b14-9+/t26-/m1/s1
InChIKeyNNCMZAJUJIFSSX-OYGPHJITSA-N
MW475.57 g/mol
LogP5.66
Rot. Bonds8

About (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 24901488) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID24901488
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(/C=C/c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30)/b14-9+/t26-/m1/s1
InChIKeyNNCMZAJUJIFSSX-OYGPHJITSA-N
XLogP5.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 24901488) is (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(/C=C/c3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NNCMZAJUJIFSSX-OYGPHJITSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30)/b14-9+/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 475.57 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[(E)-2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 24901488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).