(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid

C23H24N2O4S — CID 24901484

IUPAC(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17(2)22(23(26)27)25(16-18-7-6-14-24-15-18)30(28,29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-15,17,22H,16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXOCKHINDKKEVNK-JOCHJYFZSA-N
MW424.52 g/mol
LogP4.05
Rot. Bonds8

About (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid

(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid (PubChem CID 24901484) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
PubChem CID24901484
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17(2)22(23(26)27)25(16-18-7-6-14-24-15-18)30(28,29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-15,17,22H,16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXOCKHINDKKEVNK-JOCHJYFZSA-N
XLogP4.05
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
(2S)-6-[[benzyl(4-pyridylmethyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513750
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(pyridin-3-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263206
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
3-[3-(2-Benzenesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10764803
3-(3-((N-(4-tert-butylbenzyl)pyridine-2-sulfonamido)methyl)phenyl)propanoic acid
CID 18376196
8-[(2-Methylphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262194
8-[(4-Methylphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262221
(E)-6-[3-[1-[(4-iodophenyl)sulfonylamino]-2-methylpropan-2-yl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 9830229
(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 15684002

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid (CID 24901484) is (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid is CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
The InChIKey is XOCKHINDKKEVNK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-17(2)22(23(26)27)25(16-18-7-6-14-24-15-18)30(28,29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-15,17,22H,16H2,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid?
(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 24901484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).