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

C23H24N2O5S — CID 57390231

IUPAC(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-11-7-19(8-12-21)18-5-9-20(10-6-18)30-15-17-4-3-13-24-14-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyPZHFNDAAEZLEQQ-JOCHJYFZSA-N
MW440.52 g/mol
LogP3.72
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57390231) 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-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57390231
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-11-7-19(8-12-21)18-5-9-20(10-6-18)30-15-17-4-3-13-24-14-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyPZHFNDAAEZLEQQ-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid (CID 57390231) is (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is PZHFNDAAEZLEQQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-11-7-19(8-12-21)18-5-9-20(10-6-18)30-15-17-4-3-13-24-14-17/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-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(pyridin-3-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-3-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).