(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid

C27H26N2O5S — CID 57402483

IUPAC(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-13-9-20(10-14-23)19-7-11-22(12-8-19)34-17-21-15-16-28-25-6-4-3-5-24(21)25/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeySRNVCZIFDUXAJE-AREMUKBSSA-N
MW490.58 g/mol
LogP4.87
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57402483) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57402483
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-13-9-20(10-14-23)19-7-11-22(12-8-19)34-17-21-15-16-28-25-6-4-3-5-24(21)25/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeySRNVCZIFDUXAJE-AREMUKBSSA-N
XLogP4.87
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)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-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (CID 57402483) is (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is SRNVCZIFDUXAJE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-13-9-20(10-14-23)19-7-11-22(12-8-19)34-17-21-15-16-28-25-6-4-3-5-24(21)25/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 490.58 g/mol, XLogP of 4.87, 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-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).