(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

C11H16N2O5S — CID 104965164

IUPAC(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C11H16N2O5S/c1-8(14)10(11(15)16)13-19(17,18)7-4-9-2-5-12-6-3-9/h2-3,5-6,8,10,13-14H,4,7H2,1H3,(H,15,16)/t8-,10+/m1/s1
InChIKeyVDARBECMZQJRJT-SCZZXKLOSA-N
MW288.32 g/mol
LogP-0.62
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (PubChem CID 104965164) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
PubChem CID104965164
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C11H16N2O5S/c1-8(14)10(11(15)16)13-19(17,18)7-4-9-2-5-12-6-3-9/h2-3,5-6,8,10,13-14H,4,7H2,1H3,(H,15,16)/t8-,10+/m1/s1
InChIKeyVDARBECMZQJRJT-SCZZXKLOSA-N
XLogP-0.62
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640
3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
CID 113269883
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
N-[4-(1-hydroxyethyl)phenyl]-2-pyridin-4-ylethanesulfonamide
CID 60891900

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (CID 104965164) is (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is C[C@@H](O)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The InChIKey is VDARBECMZQJRJT-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8(14)10(11(15)16)13-19(17,18)7-4-9-2-5-12-6-3-9/h2-3,5-6,8,10,13-14H,4,7H2,1H3,(H,15,16)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid has a molecular weight of 288.32 g/mol, XLogP of -0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 104965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).