(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid

C7H12N2O5S — CID 104965148

IUPAC(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid
SMILESCC(C#N)S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H12N2O5S/c1-4(3-8)15(13,14)9-6(5(2)10)7(11)12/h4-6,9-10H,1-2H3,(H,11,12)/t4?,5-,6+/m1/s1
InChIKeyIBFPFHHVSVDZGT-UVCATTPVSA-N
MW236.25 g/mol
LogP-1.35
Rot. Bonds5

About (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid (PubChem CID 104965148) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid
PubChem CID104965148
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid
SMILESCC(C#N)S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H12N2O5S/c1-4(3-8)15(13,14)9-6(5(2)10)7(11)12/h4-6,9-10H,1-2H3,(H,11,12)/t4?,5-,6+/m1/s1
InChIKeyIBFPFHHVSVDZGT-UVCATTPVSA-N
XLogP-1.35
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 104965150
(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965161
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
1-cyano-N-[(2R)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 104868962
(2S,3R)-3-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 28783815
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
2-(3,3-dimethylbutylsulfonylamino)-3-hydroxybutanoic acid
CID 104932555
(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
CID 79013654
3-hydroxy-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690640

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid (CID 104965148) is (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid is CC(C#N)S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid?
The InChIKey is IBFPFHHVSVDZGT-UVCATTPVSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-4(3-8)15(13,14)9-6(5(2)10)7(11)12/h4-6,9-10H,1-2H3,(H,11,12)/t4?,5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104965148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).