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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:00:59 UTC

Update Date

2021-09-14 15:47:41 UTC

HMDB ID

HMDB0242108

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Bis(acetylamino)pentanoic acid

Description

2,5-Bis(acetylamino)pentanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2,5-Bis(acetylamino)pentanoic acid.

Structure

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

HMDB0242108
     RDKit          3D
2,5-Bis(acetylamino)pentanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5276    0.1912   -4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.0837   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.0058   -4.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.0818   -2.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.0226   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.0044   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.1211    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.1171    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.2371    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.8127    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.6372    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.8562    2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.1617    2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.0461    3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.2424    2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.1420   -4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.1829   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.6247   -4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.1562   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -0.9281   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.8490   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.9128    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.9090    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7996   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.0263   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.8806    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -1.1041    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.1998    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2530    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.5458    3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -0.6268    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 15 31  1  0
M  END


  Mrv1533004181501092D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242108

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)

> <INCHI_KEY>
XUYANFPPYJSBPU-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.237

> <EXACT_MASS>
216.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15882547838486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diacetamidopentanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.5174874619999998

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.40008064482269

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9385658810376643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2660089511540131

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
52.09610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diacetamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242108
     RDKit          3D
2,5-Bis(acetylamino)pentanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5276    0.1912   -4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.0837   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.0058   -4.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.0818   -2.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.0226   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.0044   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.1211    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.1171    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.2371    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.8127    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.6372    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.8562    2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.1617    2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.0461    3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.2424    2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.1420   -4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.1829   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.6247   -4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.1562   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -0.9281   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.8490   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.9128    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.9090    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7996   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.0263   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.8806    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -1.1041    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.1998    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2530    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.5458    3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -0.6268    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.930   4.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.598   4.771   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.598   1.691   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0242108
HETATM    1  C1  UNL     1      -3.528   0.191  -4.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.202   0.084  -3.810  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.188  -0.006  -4.541  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.082   0.082  -2.410  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.797  -0.023  -1.797  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.899  -0.004  -0.263  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.527  -0.121   0.223  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.677  -0.117   1.708  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.123  -0.237   1.962  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.851   0.813   2.568  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.303   0.637   2.799  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.226   1.856   2.887  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.070  -1.162   2.419  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.499  -2.046   3.139  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.452  -1.242   2.343  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.060   1.142  -4.169  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.445   0.183  -5.573  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.221  -0.625  -4.114  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.928   0.156  -1.822  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.242  -0.928  -2.048  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.127   0.849  -2.044  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.493  -0.913   0.051  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.391   0.909   0.094  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.051   0.800  -0.156  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.978  -1.026  -0.246  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.370   0.881   2.076  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.632  -1.104   1.695  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.399  -0.200   3.545  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.748   0.253   1.844  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.798   1.546   3.162  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.058  -0.627   2.903  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   13   26
CONECT    9   10   27
CONECT   10   11   12   12
CONECT   11   28   29   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0242108
     RDKit          3D
2,5-Bis(acetylamino)pentanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.5276    0.1912   -4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.0837   -3.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.0058   -4.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.0818   -2.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.0226   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.0044   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.1211    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.1171    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.2371    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.8127    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.6372    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.8562    2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.1617    2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.0461    3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.2424    2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.1420   -4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.1829   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.6247   -4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.1562   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -0.9281   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.8490   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.9128    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.9090    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.7996   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.0263   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.8806    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -1.1041    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.1998    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2530    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.5458    3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -0.6268    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-Bis(acetylamino)pentanoate	Generator
2,5-Bis[(1-hydroxyethylidene)amino]pentanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₄

Average Molecular Weight

216.237

Monoisotopic Molecular Weight

216.111007003

IUPAC Name

2,5-diacetamidopentanoic acid

Traditional Name

2,5-diacetamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCC(NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)

InChI Key

XUYANFPPYJSBPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty acid
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.1 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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
DeepCCS	[M+H]+	145.399	30932474
DeepCCS	[M-H]-	141.571	30932474
DeepCCS	[M-2H]-	179.248	30932474
DeepCCS	[M+Na]+	154.849	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.3	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Bis(acetylamino)pentanoic acid	CC(=O)NCCCC(NC(C)=O)C(O)=O	3172.3	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid	CC(=O)NCCCC(NC(C)=O)C(O)=O	2019.3	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid	CC(=O)NCCCC(NC(C)=O)C(O)=O	2088.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2011.6	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1976.2	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2466.2	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	1985.3	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	1977.6	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2429.6	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	1963.7	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2034.9	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2526.2	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	1970.6	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2038.1	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2202.6	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2498.5	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2394.2	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #1	CC(=O)NC(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2610.6	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2488.9	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2411.2	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #2	CC(=O)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2587.5	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2472.4	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2424.8	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,2TBDMS,isomer #3	CC(=O)N(CCCC(C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.4	Standard polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TBDMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2694.3	Semi standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TBDMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.8	Standard non polar	33892256
2,5-Bis(acetylamino)pentanoic acid,3TBDMS,isomer #1	CC(=O)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2581.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9700000000-67d78705759e544ed2dc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2,5-Bis(acetylamino)pentanoic acid 10V, Positive-QTOF	splash10-014i-0890000000-054190e18f43372686ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid 20V, Positive-QTOF	splash10-0900-2900000000-fa754e72201047cf4edc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid 40V, Positive-QTOF	splash10-03di-9400000000-31a611ad836e3304367b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid 10V, Negative-QTOF	splash10-014i-1290000000-6e78e276c45a4713d277	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid 20V, Negative-QTOF	splash10-0aw9-7930000000-de76aed8b20891e48b6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(acetylamino)pentanoic acid 40V, Negative-QTOF	splash10-052f-9000000000-ecdf9cccc78334373356	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8573834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10398396

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for 2,5-Bis(acetylamino)pentanoic acid (HMDB0242108)

MOL for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

3D MOL for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

3D SDF for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

3D-SDF for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

PDB for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

3D PDB for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

SMILES for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

INCHI for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

Structure for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

3D Structure for HMDB0242108 (2,5-Bis(acetylamino)pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra