(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid

C17H19NO4S — CID 129133286

IUPAC(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)[C@@H](Cc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-12-6-8-15(9-7-12)23(21,22)13(2)16(17(19)20)11-14-5-3-4-10-18-14/h3-10,13,16H,11H2,1-2H3,(H,19,20)/t13?,16-/m1/s1
InChIKeyITDPLSQXXLOSTG-FQNRMIAFSA-N
MW333.41 g/mol
LogP2.50
Rot. Bonds6

About (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid

(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid (PubChem CID 129133286) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid
PubChem CID129133286
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)[C@@H](Cc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-12-6-8-15(9-7-12)23(21,22)13(2)16(17(19)20)11-14-5-3-4-10-18-14/h3-10,13,16H,11H2,1-2H3,(H,19,20)/t13?,16-/m1/s1
InChIKeyITDPLSQXXLOSTG-FQNRMIAFSA-N
XLogP2.50
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)pentanamide
CID 60559293
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 17309406
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
CID 70063504
2-(2-pyridin-2-ylethylsulfamoyl)propanoic acid
CID 54947851
N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 22584011
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
ethane;3-methyl-4-pyridin-2-ylbutan-2-one
CID 177154285

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid?
The IUPAC name of (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid (CID 129133286) is (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid.
What is the SMILES notation for (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid?
The canonical SMILES for (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid is Cc1ccc(S(=O)(=O)C(C)[C@@H](Cc2ccccn2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid?
The InChIKey is ITDPLSQXXLOSTG-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-6-8-15(9-7-12)23(21,22)13(2)16(17(19)20)11-14-5-3-4-10-18-14/h3-10,13,16H,11H2,1-2H3,(H,19,20)/t13?,16-/m1/s1.
What are the key properties of (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid?
(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid is sourced from PubChem (CID 129133286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).