(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H25NO6S — CID 24901486

IUPAC(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25NO6S/c1-17(2)25(26(28)29)27-34(30,31)23-13-9-19(10-14-23)18-7-11-21(12-8-18)32-16-22-15-20-5-3-4-6-24(20)33-22/h3-15,17,25,27H,16H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyGGDIRYKGQAHGGN-RUZDIDTESA-N
MW479.55 g/mol
LogP5.07
Rot. Bonds9

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

(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 24901486) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID24901486
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25NO6S/c1-17(2)25(26(28)29)27-34(30,31)23-13-9-19(10-14-23)18-7-11-21(12-8-18)32-16-22-15-20-5-3-4-6-24(20)33-22/h3-15,17,25,27H,16H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyGGDIRYKGQAHGGN-RUZDIDTESA-N
XLogP5.07
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 24901486) is (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is GGDIRYKGQAHGGN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25NO6S/c1-17(2)25(26(28)29)27-34(30,31)23-13-9-19(10-14-23)18-7-11-21(12-8-18)32-16-22-15-20-5-3-4-6-24(20)33-22/h3-15,17,25,27H,16H2,1-2H3,(H,28,29)/t25-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 479.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(1-benzofuran-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 24901486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).