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

C23H24N2O5S — CID 57392022

IUPAC(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-9-5-19(6-10-21)18-3-7-20(8-4-18)30-15-17-11-13-24-14-12-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyQVVGWBKEGGOLSP-JOCHJYFZSA-N
MW440.52 g/mol
LogP3.72
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57392022) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57392022
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-9-5-19(6-10-21)18-3-7-20(8-4-18)30-15-17-11-13-24-14-12-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyQVVGWBKEGGOLSP-JOCHJYFZSA-N
XLogP3.72
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-{Carboxy-[(4''-methoxy-biphenyl-4-sulfonyl)-pyridin-2-ylmethyl-amino]-methyl}-piperidine-1-carboxylic acid 2-methoxy-ethyl ester
CID 44318090
(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
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 90654504
8-(4-Methoxy-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10456329
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-(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
3-[3-(2-Benzenesulfonylamino-ethyl)-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 11796683
(R)-3-methyl-2-(4''-((5-(trifluoromethyl)pyridin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574388
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (CID 57392022) is (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is QVVGWBKEGGOLSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-9-5-19(6-10-21)18-3-7-20(8-4-18)30-15-17-11-13-24-14-12-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.72, 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-(pyridin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57392022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).