(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid

C12H17NO5S — CID 10891492

IUPAC(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-9(14)11(12(15)16)13-19(17,18)8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyCRNBDUBYBKVEJA-KOLCDFICSA-N
MW287.34 g/mol
LogP-0.02
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid (PubChem CID 10891492) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
PubChem CID10891492
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-9(14)11(12(15)16)13-19(17,18)8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyCRNBDUBYBKVEJA-KOLCDFICSA-N
XLogP-0.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
2-hydroxy-3-(2-phenylethylsulfonylamino)propanoic acid
CID 66167720
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 167770386
N-(1-hydroxy-4-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 103697877
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid (CID 10891492) is (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid is C[C@@H](O)[C@H](NS(=O)(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid?
The InChIKey is CRNBDUBYBKVEJA-KOLCDFICSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(14)11(12(15)16)13-19(17,18)8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid has a molecular weight of 287.34 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 10891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).