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

C23H24N2O5S — CID 57390232

IUPAC(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-12-8-18(9-13-21)17-6-10-20(11-7-17)30-15-19-5-3-4-14-24-19/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyZTPRFZPZTSRGJM-JOCHJYFZSA-N
MW440.52 g/mol
LogP3.72
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57390232) 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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57390232
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-12-8-18(9-13-21)17-6-10-20(11-7-17)30-15-19-5-3-4-14-24-19/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyZTPRFZPZTSRGJM-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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55940395
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
CID 90831382

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (CID 57390232) is (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is ZTPRFZPZTSRGJM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-12-8-18(9-13-21)17-6-10-20(11-7-17)30-15-19-5-3-4-14-24-19/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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(pyridin-2-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-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).