Structure Database (LMSD)

Common Name
2-amino-4-cyano-butanoic acid
Systematic Name
2-amino-4-cyano-butanoic acid
Synonyms
  • 2-Amino-4-cyanobutanoic acid
LM ID
LMFA01100038
Formula
C5H8N2O2
Exact Mass
Calculate m/z
128.058578
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
VZSTVUJXUYNIOQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)
SMILES (Click to copy)
OC(=O)C(N)CCC#N

Other Databases

KEGG ID
C05717
CHEBI ID
27578
PubChem CID
440770

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 126.72
Topological Polar Surface Area 87.11
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP -0.01
Molar Refractivity 30.97

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Created at
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Updated at
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