Np mrd loader

Showing NP-Card for Ala-Ala (NP0002727)

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Record Information
Version1.0
Created at2020-11-23 19:38:56 UTC
Updated at2021-08-12 19:51:58 UTC
NP-MRD IDNP0002727
Secondary Accession NumbersNone
Natural Product Identification
Common NameAla-Ala
Provided ByBMRBBMRB logo
DescriptionAlanylalanine, also known as AA or ala-ala, 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. Alanylalanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Ala-Ala is found in Arabidopsis thaliana, Escherichia coli and Paraburkholderia phymatum. It was first documented in 2007 (PMID: 18031357). Based on a literature review a significant number of articles have been published on Alanylalanine (PMID: 17157529) (PMID: 17984079) (PMID: 18248772) (PMID: 20981384).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002727 (Ala-Ala)


     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.6231    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -2.3501    0.0000 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  6
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  1
  8 20  1  1
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D MOL for NP0002727 (Ala-Ala)

NP0002727
     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6903    0.9457   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.5010   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9561   -1.2406   -1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.6028   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.2735   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.0169    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.1119    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3906   -0.7867    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    1.2202   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    2.3024   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    1.2891   -0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.9729   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.4680   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.4694    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9154    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -1.0036   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -2.2725   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    0.5592    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.7141   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.6194    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -1.1877    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.0653    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.0507   -0.2625 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
Download

3D SDF for NP0002727 (Ala-Ala)


     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.6231    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -2.3501    0.0000 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  6
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  1
  8 20  1  1
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
> <DATABASE_ID>
NP0002727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)C(=O)N[C@@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

> <INCHI_KEY>
DEFJQIDDEAULHB-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.521078152430904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.3796765186342177

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8228437022597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7263415407443627

> <JCHEM_PKA_STRONGEST_BASIC>
8.388610500766903

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
37.7947

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0002727 (Ala-Ala)

NP0002727
     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6903    0.9457   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.5010   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9561   -1.2406   -1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.6028   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.2735   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.0169    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.1119    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3906   -0.7867    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    1.2202   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    2.3024   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    1.2891   -0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.9729   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.4680   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.4694    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9154    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -1.0036   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -2.2725   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    0.5592    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.7141   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.6194    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -1.1877    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.0653    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.0507   -0.2625 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for NP0002727 (Ala-Ala)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for NP0002727 (Ala-Ala)

COMPND    NP0002727
HETATM    1  C1  UNL     1       2.690   0.946  -0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.215  -0.501  -0.062  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.956  -1.241  -1.062  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.769  -0.603  -0.374  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.401  -1.273  -1.399  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.227   0.017   0.422  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.618  -0.112   0.076  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.391  -0.787   1.208  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.244   1.220  -0.170  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.590   2.302  -0.074  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.575   1.289  -0.514  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.779   0.973  -0.425  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.132   1.468  -0.942  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.583   1.469   0.831  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.441  -0.915   0.957  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.508  -1.004  -1.993  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.840  -2.272  -0.876  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.061   0.559   1.249  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.784  -0.714  -0.826  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.803  -1.619   1.604  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.315  -1.188   0.762  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.647  -0.065   2.014  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.182   2.051  -0.262  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5    5    6
CONECT    6    7   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for NP0002727 (Ala-Ala)

C[C@H](N)C(=O)N[C@@H](C)C(O)=O
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INCHI for NP0002727 (Ala-Ala)

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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View in JSmol
Synonyms
ValueSource
AAChEBI
Ala-alaChEBI
L-Ala-L-alaChEBI
N-L-Alanyl-L-alanineChEBI
Alanylalanine, (D-ala)-(L-ala)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(D-ala)-isomerMeSH, HMDB
DialanineMeSH, HMDB
D-Ala-D-alaMeSH, HMDB
H-Ala-ala-OHMeSH, HMDB
Alanylalanine, (D)-isomerMeSH, HMDB
Alanylalanine, (L)-isomerMeSH, HMDB
Alanylalanine, (L-ala)-(DL-ala)-isomerMeSH, HMDB
AlanylalanineMeSH
N-D-Alanyl-L-alanineMeSH, HMDB
N-L-Alanyl-D-alanineMeSH, HMDB
H-D-Ala-D-ala-OHMeSH, HMDB
Alanyl-D-alanineMeSH, HMDB
Di-L-alanineMeSH, HMDB
D-Alanyl-D-alanineMeSH, HMDB
D-AlanylalanineMeSH, HMDB
D-Alanyl-L-alanineMeSH, HMDB
L-Alanyl-D-alanineMeSH, HMDB
A-A dipeptideHMDB
AA dipeptideHMDB
Alanine alanine dipeptideHMDB
Alanine-alanine dipeptideHMDB
Alanyl-alanineHMDB
L-Alanyl-L-alanineHMDB
N-AlanylalanineHMDB
NSC 89598HMDB
alpha-AlanylalanineHMDB
α-AlanylalanineHMDB
Chemical FormulaC6H12N2O3
Average Mass160.1711 Da
Monoisotopic Mass160.08479 Da
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]propanoic acid
Traditional Name(2S)-2-[(2S)-2-aminopropanamido]propanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)C(=O)N[C@@H](C)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChI KeyDEFJQIDDEAULHB-IMJSIDKUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaLOTUS Database
Escherichia coliBacteria
Paraburkholderia phymatum-
Species Where Detected
Species NameSourceReference
Streptomyces sp. X-13152KNApSAcK Database
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-3.4ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.79 m³·mol⁻¹ChemAxon
Polarizability15.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0028680
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB111740
KNApSAcK IDC00017958
Chemspider ID4588478
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5484352
PDB IDNot Available
ChEBI ID72816
Good Scents IDNot Available
References
General References
  1. Wang P, Wesdemiotis C, Kapota C, Ohanessian G: The sodium ion affinities of simple di-, tri-, and tetrapeptides. J Am Soc Mass Spectrom. 2007 Mar;18(3):541-52. Epub 2006 Dec 8. [PubMed:17157529 ]
  2. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  3. Cha MH, Kim KS, Suh D, Yoon Y: Effects of genetic polymorphism of uncoupling protein 2 on body fat and calorie restriction-induced changes. Hereditas. 2007 Nov;144(5):222-7. doi: 10.1111/j.2007.0018-0661.02005.x. [PubMed:18031357 ]
  4. Seiderer J, Dambacher J, Leistner D, Tillack C, Glas J, Niess JH, Pfennig S, Jurgens M, Muller-Myhsok B, Goke B, Ochsenkuhn T, Lohse P, Reinecker HC, Brand S: Genotype-phenotype analysis of the CXCL16 p.Ala181Val polymorphism in inflammatory bowel disease. Clin Immunol. 2008 Apr;127(1):49-55. doi: 10.1016/j.clim.2007.11.016. Epub 2008 Jan 11. [PubMed:18248772 ]
  5. Vellaisamy K, Napoleon JV, Venkatachalam R, Manheri MK: Multi-chelation approach towards natural product-like skeletons: one-pot access to a nitrogen-containing tetracyclic framework from AlaAla dipeptide. Chem Commun (Camb). 2010 Dec 28;46(48):9212-4. doi: 10.1039/c0cc03355c. Epub 2010 Oct 28. [PubMed:20981384 ]