(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid

C29H28N2O6S — CID 11526630

IUPAC(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(Oc4ccccn4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H28N2O6S/c1-20(2)28(29(32)33)31-38(34,35)26-16-10-23(11-17-26)22-8-6-21(7-9-22)19-36-24-12-14-25(15-13-24)37-27-5-3-4-18-30-27/h3-18,20,28,31H,19H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyGHQXFUXFILXMCE-MUUNZHRXSA-N
MW532.62 g/mol
LogP5.51
Rot. Bonds11

About (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11526630) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11526630
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(Oc4ccccn4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H28N2O6S/c1-20(2)28(29(32)33)31-38(34,35)26-16-10-23(11-17-26)22-8-6-21(7-9-22)19-36-24-12-14-25(15-13-24)37-27-5-3-4-18-30-27/h3-18,20,28,31H,19H2,1-2H3,(H,32,33)/t28-/m1/s1
InChIKeyGHQXFUXFILXMCE-MUUNZHRXSA-N
XLogP5.51
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57395459
(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57400708
2-[1-(2-Methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 10930047
(R)-3-methyl-2-(4''-((4-(6-methylpyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11635298
(R)-3-methyl-2-(4''-((5-(trifluoromethyl)pyridin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574388
(R)-3-methyl-2-(4''-((quinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574389
(R)-3-methyl-2-(4''-((3-methylquinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574390
8-[(4-Methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262134
(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390230
(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57402483
(E)-6-{4-[2-(4-Methoxy-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid
CID 10096697
(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57392022

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11526630) is (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(Oc4ccccn4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is GHQXFUXFILXMCE-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-20(2)28(29(32)33)31-38(34,35)26-16-10-23(11-17-26)22-8-6-21(7-9-22)19-36-24-12-14-25(15-13-24)37-27-5-3-4-18-30-27/h3-18,20,28,31H,19H2,1-2H3,(H,32,33)/t28-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 532.62 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[(4-pyridin-2-yloxyphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).