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

C27H25NO6S — CID 24901487

IUPAC(2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO6S/c1-17(2)26(27(30)31)28-35(32,33)22-13-11-20(12-14-22)19-9-7-18(8-10-19)15-23(29)25-16-21-5-3-4-6-24(21)34-25/h3-14,16-17,26,28H,15H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyDQEKFFJWMAJQJV-AREMUKBSSA-N
MW491.57 g/mol
LogP4.91
Rot. Bonds9

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

(2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 24901487) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID24901487
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name(2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO6S/c1-17(2)26(27(30)31)28-35(32,33)22-13-11-20(12-14-22)19-9-7-18(8-10-19)15-23(29)25-16-21-5-3-4-6-24(21)34-25/h3-14,16-17,26,28H,15H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyDQEKFFJWMAJQJV-AREMUKBSSA-N
XLogP4.91
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.91
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-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 24901487) is (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is DQEKFFJWMAJQJV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-17(2)26(27(30)31)28-35(32,33)22-13-11-20(12-14-22)19-9-7-18(8-10-19)15-23(29)25-16-21-5-3-4-6-24(21)34-25/h3-14,16-17,26,28H,15H2,1-2H3,(H,30,31)/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 491.57 g/mol, XLogP of 4.91, 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-[2-(1-benzofuran-2-yl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 24901487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).