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

C27H26N2O5S — CID 44574389

IUPAC(2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-14-11-21(12-15-23)20-9-7-19(8-10-20)17-34-25-16-13-22-5-3-4-6-24(22)28-25/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyHUFYFZIOIOJSHB-AREMUKBSSA-N
MW490.58 g/mol
LogP4.87
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 44574389) 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-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID44574389
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-14-11-21(12-15-23)20-9-7-19(8-10-20)17-34-25-16-13-22-5-3-4-6-24(22)28-25/h3-16,18,26,29H,17H2,1-2H3,(H,30,31)/t26-/m1/s1
InChIKeyHUFYFZIOIOJSHB-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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Related Compounds

cis-(1S,2R)-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 11854813
(2R)-3-methyl-2-[[4-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57395459
4-[2-[[[7-(2-Quinolinylmethoxy)-2-naphthalenyl]sulfonyl]amino]ethyl]benzoic acid
CID 10075131
(R)-3-methyl-2-(4''-((4-(pyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11526630
(R)-3-methyl-2-(4''-((4-(6-methylpyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11635298
(1S,6R)-N-hydroxy-6-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohex-3-ene-1-carboxamide
CID 11854816
trans-(1S,2S)-N-hydroxy-2-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 11856948
(4-{2-[7-(Quinolin-2-ylmethoxy)-naphthalene-2-sulfonylamino]-ethyl}-phenyl)-acetic acid
CID 44214127
2-(2-(1-(7-(Quinolin-2-ylmethoxy)naphthalene-2-sulfonamido)ethyl)phenyl)acetic acid
CID 44352103
4-{2-[7-(Quinolin-2-ylmethoxy)-naphthalene-2-sulfonylamino]-propyl}-benzoic acid
CID 44352462
(R)-3-methyl-2-(4''-((5-(trifluoromethyl)pyridin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574388
(R)-3-methyl-2-(4''-((3-methylquinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574390

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid (CID 44574389) is (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is HUFYFZIOIOJSHB-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18(2)26(27(30)31)29-35(32,33)23-14-11-21(12-15-23)20-9-7-19(8-10-20)17-34-25-16-13-22-5-3-4-6-24(22)28-25/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-2-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(quinolin-2-yloxymethyl)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-yloxymethyl)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 44574389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).