Structure Database (LMSD)

Common Name
2S-Amino-3S-methylpentanoic acid
Systematic Name
2S-Amino-3S-methylpentanoic acid
Synonyms
LM ID
LMFA01100047
Formula
C6H13NO2
Exact Mass
Calculate m/z
131.094629
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Amino fatty acids [FA0110]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
AGPKZVBTJJNPAG-WHFBIAKZSA-N
InChi (Click to copy)
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
SMILES (Click to copy)
C([C@@H](N)[C@@H](C)CC)(=O)O

Other Databases

KEGG ID
C00407
HMDB ID
HMDB0000172
CHEBI ID
17191
PubChem CID
6306
PDB ID
ILE
GuidePharm ID
3311

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 138.30
Topological Polar Surface Area 63.32
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 0.73
Molar Refractivity 35.58

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Updated at
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