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

C22H22N2O5S — CID 58959607

IUPAC(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-15(2)21(22(25)26)24-30(27,28)19-12-8-17(9-13-19)16-6-10-18(11-7-16)29-20-5-3-4-14-23-20/h3-15,21,24H,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyPPAFBGSZRSBFQJ-OAQYLSRUSA-N
MW426.49 g/mol
LogP3.93
Rot. Bonds8

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

(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 58959607) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID58959607
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-15(2)21(22(25)26)24-30(27,28)19-12-8-17(9-13-19)16-6-10-18(11-7-16)29-20-5-3-4-14-23-20/h3-15,21,24H,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyPPAFBGSZRSBFQJ-OAQYLSRUSA-N
XLogP3.93
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 93216961
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
N-[(1R)-1-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]ethyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 59710545
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid (CID 58959607) is (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is PPAFBGSZRSBFQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15(2)21(22(25)26)24-30(27,28)19-12-8-17(9-13-19)16-6-10-18(11-7-16)29-20-5-3-4-14-23-20/h3-15,21,24H,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.93, 8 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-yloxyphenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 58959607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).