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

C27H26N2O5S — CID 57393745

IUPAC(2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)24-15-10-20(11-16-24)19-8-13-23(14-9-19)34-17-22-12-7-21-5-3-4-6-25(21)28-22/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeySKHBGIBCKLWSNR-AREMUKBSSA-N
MW490.58 g/mol
LogP4.87
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57393745) 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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57393745
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)24-15-10-20(11-16-24)19-8-13-23(14-9-19)34-17-22-12-7-21-5-3-4-6-25(21)28-22/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeySKHBGIBCKLWSNR-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (CID 57393745) is (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is SKHBGIBCKLWSNR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)24-15-10-20(11-16-24)19-8-13-23(14-9-19)34-17-22-12-7-21-5-3-4-6-25(21)28-22/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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(quinolin-2-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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).