(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid

C6H10N2O5S — CID 104965161

IUPAC(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CC#N)C(=O)O
InChIInChI=1S/C6H10N2O5S/c1-4(9)5(6(10)11)8-14(12,13)3-2-7/h4-5,8-9H,3H2,1H3,(H,10,11)/t4-,5+/m1/s1
InChIKeyKJQIXUYWEZPOHS-UHNVWZDZSA-N
MW222.22 g/mol
LogP-1.74
Rot. Bonds5

About (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid (PubChem CID 104965161) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
PubChem CID104965161
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)CC#N)C(=O)O
InChIInChI=1S/C6H10N2O5S/c1-4(9)5(6(10)11)8-14(12,13)3-2-7/h4-5,8-9H,3H2,1H3,(H,10,11)/t4-,5+/m1/s1
InChIKeyKJQIXUYWEZPOHS-UHNVWZDZSA-N
XLogP-1.74
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
CID 79013654
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965148
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
2-(3,3-dimethylbutylsulfonylamino)-3-hydroxybutanoic acid
CID 104932555
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 167770386
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
N-[(2R)-1-aminopropan-2-yl]-1-cyanomethanesulfonamide
CID 104877235
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid (CID 104965161) is (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NS(=O)(=O)CC#N)C(=O)O.
What is the InChIKey of (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid?
The InChIKey is KJQIXUYWEZPOHS-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H10N2O5S/c1-4(9)5(6(10)11)8-14(12,13)3-2-7/h4-5,8-9H,3H2,1H3,(H,10,11)/t4-,5+/m1/s1.
What are the key properties of (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid has a molecular weight of 222.22 g/mol, XLogP of -1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104965161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).