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Showing NP-Card for N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine (NP0049189)

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Record Information
Version2.0
Created at2022-03-17 21:08:31 UTC
Updated at2022-03-17 21:08:31 UTC
NP-MRD IDNP0049189
Secondary Accession NumbersNone
Natural Product Identification
Common NameN,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine
DescriptionN,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine, also known as N,n'-[propylenebis[thio(1-carboxyethylene)]]diglutamine, 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. N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine is a very strong basic compound (based on its pKa). Outside of the human body, N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine has been detected, but not quantified in, onion-family vegetables. This could make N,n'-bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)


  Mrv0541 08271307242D          

 35 34  0  0  0  0            999 V2000
    1.1404   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    0.0864    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
    5.1036    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.3713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 19  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
M  END
Download

3D MOL for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)

Download
3D SDF for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)

  Mrv0541 08271307242D          

 35 34  0  0  0  0            999 V2000
    1.1404   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    0.0864    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
    5.1036    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.3713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 19  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)

> <INCHI_KEY>
RYMQVKWYNXBGIX-UHFFFAOYSA-N

> <FORMULA>
C19H32N4O10S2

> <MOLECULAR_WEIGHT>
540.608

> <EXACT_MASS>
540.155984644

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17264045786667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-7.031397390889965

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0725688922867893

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4776288377960936

> <JCHEM_PKA_STRONGEST_BASIC>
9.613044647650137

> <JCHEM_POLAR_SURFACE_AREA>
259.43999999999994

> <JCHEM_REFRACTIVITY>
124.75319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)
Download
PDB for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)
HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       2.129  -2.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.116   1.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.489  -2.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.636   1.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.009  -3.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.869  -0.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.458   0.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.830  -1.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.759  -1.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.226   2.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.598  -3.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.937   0.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.527   0.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.899  -1.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.705   2.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.078  -3.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.307  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.680   0.161   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.856   4.005   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -8.228  -5.178   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       8.047   1.229   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -3.420  -2.401   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       9.897  -0.693   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.269  -0.479   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.815   3.151   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.075   0.588   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.187  -4.324   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.448  -1.761   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.198  -2.401   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.787  -1.761   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.159   0.588   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.570   1.229   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       4.348  -0.479   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       0.279  -0.693   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   11                                                       
CONECT    4    2   14                                                       
CONECT    5    3   15                                                       
CONECT    6    9   34                                                       
CONECT    7   12   34                                                       
CONECT    8   13   35                                                       
CONECT    9    1    6   35                                                  
CONECT   10    2   16   20                                                  
CONECT   11    3   17   21                                                  
CONECT   12    7   18   22                                                  
CONECT   13    8   19   23                                                  
CONECT   14    4   22   24                                                  
CONECT   15    5   23   25                                                  
CONECT   16   10   26   27                                                  
CONECT   17   11   28   29                                                  
CONECT   18   12   30   31                                                  
CONECT   19   13   32   33                                                  
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12   14                                                       
CONECT   23   13   15                                                       
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   19                                                            
CONECT   34    6    7                                                       
CONECT   35    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

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3D PDB for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)
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SMILES for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O
Download
INCHI for NP0049189 (N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine)
InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
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View in JSmol
Synonyms
ValueSource
N,N'-[propylenebis[thio(1-carboxyethylene)]]diglutamineHMDB
2-Amino-4-[(2-{[1-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-carboxyethyl}sulfanyl)propan-2-yl]sulfanyl}-1-carboxyethyl)-C-hydroxycarbonimidoyl]butanoateGenerator
2-Amino-4-[(2-{[1-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-carboxyethyl}sulphanyl)propan-2-yl]sulphanyl}-1-carboxyethyl)-C-hydroxycarbonimidoyl]butanoateGenerator
2-Amino-4-[(2-{[1-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-carboxyethyl}sulphanyl)propan-2-yl]sulphanyl}-1-carboxyethyl)-C-hydroxycarbonimidoyl]butanoic acidGenerator
Chemical FormulaC19H32N4O10S2
Average Mass540.6080 Da
Monoisotopic Mass540.15598 Da
IUPAC Name2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid
Traditional Name2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid
CAS Registry NumberNot Available
SMILES
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChI KeyRYMQVKWYNXBGIX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
    • 

  • Gamma-glutamyl alpha-amino acid
    • 

  • Glutamine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Cysteine or derivatives
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Fatty amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Amino acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Dialkylthioether
    • 

  • Carboxylic acid
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organosulfur compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-3.2ALOGPS
logP-7ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area259.44 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity124.75 m³·mol⁻¹ChemAxon
Polarizability53.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038667  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018066  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752418  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available