(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

C30H30N2O6S — CID 11635298

IUPAC(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)cc2)n1
InChIInChI=1S/C30H30N2O6S/c1-20(2)29(30(33)34)32-39(35,36)27-17-11-24(12-18-27)23-9-7-22(8-10-23)19-37-25-13-15-26(16-14-25)38-28-6-4-5-21(3)31-28/h4-18,20,29,32H,19H2,1-3H3,(H,33,34)/t29-/m1/s1
InChIKeyHGGKWFMXXBHYJN-GDLZYMKVSA-N
MW546.65 g/mol
LogP5.82
Rot. Bonds11

About (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11635298) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11635298
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)cc2)n1
InChIInChI=1S/C30H30N2O6S/c1-20(2)29(30(33)34)32-39(35,36)27-17-11-24(12-18-27)23-9-7-22(8-10-23)19-37-25-13-15-26(16-14-25)38-28-6-4-5-21(3)31-28/h4-18,20,29,32H,19H2,1-3H3,(H,33,34)/t29-/m1/s1
InChIKeyHGGKWFMXXBHYJN-GDLZYMKVSA-N
XLogP5.82
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]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

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
(R)-3-methyl-2-(4''-((4-(pyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11526630
(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
(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
(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44574391
(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57392022
(2R)-3-methyl-2-[[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390233
(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390231

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11635298) is (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)cc2)n1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is HGGKWFMXXBHYJN-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-20(2)29(30(33)34)32-39(35,36)27-17-11-24(12-18-27)23-9-7-22(8-10-23)19-37-25-13-15-26(16-14-25)38-28-6-4-5-21(3)31-28/h4-18,20,29,32H,19H2,1-3H3,(H,33,34)/t29-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 546.65 g/mol, XLogP of 5.82, 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-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11635298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).