Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:23:24 UTC

Update Date

2021-09-24 12:23:24 UTC

HMDB ID

HMDB0304783

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucyl-Alanine

Description

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304783
     RDKit          3D
Leucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.0966   -1.3960    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.1511   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.1428   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.2035    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.2795    1.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    0.4097    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.5865   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.4332    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1308   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.7548    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.3199   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -2.4552   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.1890   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.5742    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.3807    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -2.2638    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7209    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -0.7591   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.6853   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.8759   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    1.1246   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.6039   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.7358    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.1407    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    1.0422    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    2.2925   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.4324   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.5921    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1713    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.1520    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.7472   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652304032018452D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  4  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304783

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N)C(O)=NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
HSQGMTRYSIHDAC-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.2508

> <EXACT_MASS>
202.131742452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.808631930896432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.5031933111993236

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.571310516449399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6293668060565167

> <JCHEM_PKA_STRONGEST_BASIC>
9.605413887930379

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
51.99000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304783
     RDKit          3D
Leucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.0966   -1.3960    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.1511   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.1428   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.2035    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.2795    1.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    0.4097    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.5865   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.4332    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1308   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.7548    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.3199   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -2.4552   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.1890   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.5742    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.3807    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -2.2638    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7209    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -0.7591   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.6853   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.8759   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    1.1246   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.6039   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.7358    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.1407    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    1.0422    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    2.2925   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.4324   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.5921    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1713    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.1520    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.7472   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    9   11                                                  
CONECT    7    4    8   10                                                  
CONECT    8    7   11   12                                                  
CONECT    9    6   13   14                                                  
CONECT   10    7                                                            
CONECT   11    6    8                                                       
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0304783
HETATM    1  C1  UNL     1      -3.097  -1.396   0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.981  -0.097   0.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.936  -0.151  -1.111  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.594   0.143  -0.458  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.591   0.203   0.681  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.926   1.280   1.596  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.776   0.410   0.135  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.961   1.587  -0.613  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.732  -0.433   0.332  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.025  -0.131  -0.248  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.756   0.755   0.739  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.833  -1.320  -0.494  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.404  -2.455  -0.215  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.091  -1.189  -1.045  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.179  -1.574   0.992  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.597  -1.381   1.783  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.703  -2.264   0.248  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.256   0.721   0.719  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.506  -0.759  -1.942  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.856  -0.685  -0.748  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.187   0.876  -1.418  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.577   1.125  -0.970  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.259  -0.604  -1.194  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.593  -0.736   1.267  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.036   2.141   1.009  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.780   1.042   2.138  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.529   2.293  -0.149  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.848   0.432  -1.202  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.218   1.592   0.180  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.086   1.171   1.518  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.523   0.152   1.291  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.872  -0.747  -0.601  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    9    9
CONECT    8   27
CONECT    9   10
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0304783
     RDKit          3D
Leucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.0966   -1.3960    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.1511   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.1428   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.2035    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.2795    1.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    0.4097    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.5865   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.4332    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1308   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.7548    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.3199   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -2.4552   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.1890   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.5742    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.3807    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -2.2638    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7209    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -0.7591   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.6853   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    0.8759   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    1.1246   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.6039   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -0.7358    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.1407    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    1.0422    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    2.2925   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.4324   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.5921    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1713    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.1520    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.7472   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]propanoate	Generator
L-a Dipeptide	HMDB
L-Leucyl-L-alanine	HMDB
LA dipeptide	HMDB
Leu-ala	HMDB, MeSH
Leucine alanine dipeptide	HMDB
Leucine-alanine dipeptide	HMDB
Leucylalanine	HMDB
Leucyl-alanine	MeSH

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.2508

Monoisotopic Molecular Weight

202.131742452

IUPAC Name

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid

Traditional Name

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(O)=NC(C)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

InChI Key

HSQGMTRYSIHDAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-1.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.99 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	148.141	32859911
AllCCS	[M+H-H2O]+	144.658	32859911
AllCCS	[M+Na]+	152.305	32859911
AllCCS	[M+NH4]+	151.375	32859911
AllCCS	[M-H]-	147.035	32859911
AllCCS	[M+Na-2H]-	148.418	32859911
AllCCS	[M+HCOO]-	150.018	32859911
DeepCCS	[M+H]+	149.268	30932474
DeepCCS	[M-H]-	145.439	30932474
DeepCCS	[M-2H]-	182.98	30932474
DeepCCS	[M+Na]+	158.644	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucyl-Alanine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1733.6	Semi standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1781.7	Standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2003.2	Standard polar	33892256
Leucyl-Alanine,3TMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1919.8	Semi standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1862.5	Standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2287.6	Standard polar	33892256
Leucyl-Alanine,3TMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1957.5	Semi standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1870.6	Standard non polar	33892256
Leucyl-Alanine,3TMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2216.0	Standard polar	33892256
Leucyl-Alanine,4TMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1947.6	Semi standard non polar	33892256
Leucyl-Alanine,4TMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1930.1	Standard non polar	33892256
Leucyl-Alanine,4TMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1929.1	Standard polar	33892256
Leucyl-Alanine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2341.5	Semi standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2308.3	Standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2362.5	Standard polar	33892256
Leucyl-Alanine,3TBDMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2533.7	Semi standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2368.1	Standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #2	CC(C)CC(C(=NC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2539.1	Standard polar	33892256
Leucyl-Alanine,3TBDMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2519.5	Semi standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2449.9	Standard non polar	33892256
Leucyl-Alanine,3TBDMS,isomer #3	CC(C)CC(C(O)=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2507.9	Standard polar	33892256
Leucyl-Alanine,4TBDMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2776.0	Semi standard non polar	33892256
Leucyl-Alanine,4TBDMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2631.6	Standard non polar	33892256
Leucyl-Alanine,4TBDMS,isomer #1	CC(C)CC(C(=NC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2375.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9400000000-8281b834e28c807340df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucyl-Alanine GC-MS (1 TMS) - 70eV, Positive	splash10-052u-9400000000-39cfb24a4b0aaadd837a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 10V, Positive-QTOF	splash10-0f79-6950000000-914598858ccfb1f90c86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 20V, Positive-QTOF	splash10-00ko-9100000000-bceecdb6f0ef7c4f507a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 40V, Positive-QTOF	splash10-0aou-9000000000-9fd0818925a3df01e473	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 10V, Negative-QTOF	splash10-0udi-1390000000-3f991a33f69ec6650c23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 20V, Negative-QTOF	splash10-0kh0-8930000000-a291c26509dc82c6c65f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 40V, Negative-QTOF	splash10-00dr-9100000000-c257b5922ee9ec80eff0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 10V, Positive-QTOF	splash10-0f79-9130000000-ae4cc190b9d8ca96d65c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 20V, Positive-QTOF	splash10-00ku-9000000000-f15a72a54145bb07be59	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 40V, Positive-QTOF	splash10-00kf-9000000000-ab0d83b177ee91e19d2f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 10V, Negative-QTOF	splash10-0uei-5690000000-b230f1e1b5f6c1fe4461	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 20V, Negative-QTOF	splash10-000i-9200000000-b51001e44c4607b56cf4	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucyl-Alanine 40V, Negative-QTOF	splash10-0006-9000000000-9de84fc6ecd68184eaef	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098209

KNApSAcK ID

Not Available

Chemspider ID

227625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leucyl-Alanine (HMDB0304783)

MOL for HMDB0304783 (Leucyl-Alanine)

3D MOL for HMDB0304783 (Leucyl-Alanine)

3D SDF for HMDB0304783 (Leucyl-Alanine)

3D-SDF for HMDB0304783 (Leucyl-Alanine)

PDB for HMDB0304783 (Leucyl-Alanine)

3D PDB for HMDB0304783 (Leucyl-Alanine)

SMILES for HMDB0304783 (Leucyl-Alanine)

INCHI for HMDB0304783 (Leucyl-Alanine)

Structure for HMDB0304783 (Leucyl-Alanine)

3D Structure for HMDB0304783 (Leucyl-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra