(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

C27H27NO6S — CID 11496896

IUPAC(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H27NO6S/c1-17(2)26(27(29)30)28-35(31,32)22-14-10-20(11-15-22)19-8-12-21(13-9-19)33-16-25-18(3)23-6-4-5-7-24(23)34-25/h4-15,17,26,28H,16H2,1-3H3,(H,29,30)/t26-/m1/s1
InChIKeyPPCHUKYNNDWTFT-AREMUKBSSA-N
MW493.58 g/mol
LogP5.37
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11496896) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11496896
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H27NO6S/c1-17(2)26(27(29)30)28-35(31,32)22-14-10-20(11-15-22)19-8-12-21(13-9-19)33-16-25-18(3)23-6-4-5-7-24(23)34-25/h4-15,17,26,28H,16H2,1-3H3,(H,29,30)/t26-/m1/s1
InChIKeyPPCHUKYNNDWTFT-AREMUKBSSA-N
XLogP5.37
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11496896) is (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is PPCHUKYNNDWTFT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-17(2)26(27(29)30)28-35(31,32)22-14-10-20(11-15-22)19-8-12-21(13-9-19)33-16-25-18(3)23-6-4-5-7-24(23)34-25/h4-15,17,26,28H,16H2,1-3H3,(H,29,30)/t26-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[(3-methyl-1-benzofuran-2-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11496896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).