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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:50:18 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034910

Secondary Accession Numbers

HMDB34910

Metabolite Identification

Common Name

(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide

Description

(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide.

Structure

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

HMDB0034910
     RDKit          3D
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.8950    0.7064    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.4716    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.7886    1.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1632   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1377   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -0.1791    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.1247   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.2222   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    2.5692   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.2967    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.3904   -0.7197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.9367   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -1.7411    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.8441   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4045   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    1.3668    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.3132   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.3464   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.0065    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.6450    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.4328    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    0.3661   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8846   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    2.5709   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    3.2850   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.2318    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.4404    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.3537    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -1.3331    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7979    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8371    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -2.4972   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.1860   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.4576   -1.6961 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
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  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
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END


  Mrv0541 02241211192D          

 14 14  0  0  0  0            999 V2000
   -0.3196    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    1.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    0.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)NC1C(C)(C)SC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2OS/c1-6(11)7(13)12-8-9(2,3)14-10(8,4)5/h6,8H,11H2,1-5H3,(H,12,13)

> <INCHI_KEY>
VAVRZFPMKSCTDL-UHFFFAOYSA-N

> <FORMULA>
C10H20N2OS

> <MOLECULAR_WEIGHT>
216.344

> <EXACT_MASS>
216.129633962

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.16267337917292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.5499544223333326

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.415332022334049

> <JCHEM_PKA_STRONGEST_BASIC>
8.388080886982634

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
60.249300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034910
     RDKit          3D
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.8950    0.7064    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.4716    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.7886    1.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1632   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1377   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -0.1791    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.1247   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.2222   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    2.5692   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.2967    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.3904   -0.7197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.9367   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -1.7411    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.8441   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4045   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    1.3668    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.3132   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.3464   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.0065    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.6450    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.4328    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    0.3661   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8846   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    2.5709   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    3.2850   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.2318    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.4404    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.3537    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -1.3331    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7979    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8371    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -2.4972   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.1860   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.4576   -1.6961 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
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  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
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.597   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.685   2.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.287   4.117   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.174   2.231   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.892   1.938   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.994   0.052   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.094  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.094  -2.577   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.634  -2.577   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       1.634  -1.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.634   0.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.174  -1.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.446  -2.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.094  -4.117   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9   13   14                                             
CONECT    9    8   10                                                       
CONECT   10    7    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0034910
HETATM    1  C1  UNL     1       3.895   0.706   0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.962  -0.472   0.108  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.725  -0.789   1.502  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.701  -0.163  -0.568  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.718   0.138  -1.797  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.428  -0.179   0.076  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.788   0.125  -0.601  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.634   1.222  -0.019  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.342   2.569  -0.629  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.729   1.297   1.459  1.00  0.00           C  
HETATM   11  S1  UNL     1      -3.094   0.390  -0.720  1.00  0.00           S  
HETATM   12  C8  UNL     1      -1.860  -0.937  -0.558  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.957  -1.741   0.687  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.806  -1.844  -1.780  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.950   0.404  -0.138  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.812   1.367   0.922  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.588   1.313  -0.845  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.494  -1.346  -0.327  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.632  -1.007   1.984  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.101  -1.645   1.523  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.437  -0.433   1.102  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.572   0.366  -1.677  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.353   2.885  -0.286  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.381   2.571  -1.727  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.080   3.285  -0.191  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.290   2.232   1.887  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.327   0.440   2.003  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.821   1.354   1.728  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.811  -1.333   1.303  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.284  -2.798   0.457  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.034  -1.837   1.266  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.681  -2.497  -1.813  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.709  -1.186  -2.666  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.890  -2.458  -1.696  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20
CONECT    4    5    5    6
CONECT    6    7   21
CONECT    7    8   12   22
CONECT    8    9   10   11
CONECT    9   23   24   25
CONECT   10   26   27   28
CONECT   11   12
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0034910
     RDKit          3D
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.8950    0.7064    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.4716    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.7886    1.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1632   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1377   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -0.1791    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.1247   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.2222   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    2.5692   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.2967    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.3904   -0.7197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.9367   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -1.7411    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -1.8441   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4045   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    1.3668    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.3132   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.3464   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.0065    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.6450    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.4328    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    0.3661   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8846   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    2.5709   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    3.2850   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.2318    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.4404    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.3537    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -1.3331    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7979    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8371    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -2.4972   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.1860   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.4576   -1.6961 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
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  7  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
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanimidate	HMDB

Chemical Formula

C₁₀H₂₀N₂OS

Average Molecular Weight

216.344

Monoisotopic Molecular Weight

216.129633962

IUPAC Name

2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

Traditional Name

2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

CAS Registry Number

80875-07-6

SMILES

CC(N)C(=O)NC1C(C)(C)SC1(C)C

InChI Identifier

InChI=1S/C10H20N2OS/c1-6(11)7(13)12-8-9(2,3)14-10(8,4)5/h6,8H,11H2,1-5H3,(H,12,13)

InChI Key

VAVRZFPMKSCTDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thietanes

Sub Class

Not Available

Direct Parent

Thietanes

Alternative Parents

Substituents

Thietane
Carboximidic acid
Carboximidic acid derivative
Thioether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Organic nitrogen compound
Primary amine
Organooxygen compound
Amine
Primary aliphatic amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034910)
Cytoplasm (HMDB: HMDB0034910)

Source

Exogenous

Exogenous (HMDB: HMDB0034910)

Food

Food (HMDB: HMDB0034910)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034910)

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
Water Solubility	0.82 g/L	ALOGPS
logP	1.53	ALOGPS
logP	0.55	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.25 m³·mol⁻¹	ChemAxon
Polarizability	24.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	150.329	31661259
DarkChem	[M-H]-	145.065	31661259
DeepCCS	[M+H]+	153.59	30932474
DeepCCS	[M-H]-	151.232	30932474
DeepCCS	[M-2H]-	185.418	30932474
DeepCCS	[M+Na]+	160.171	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.0	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide	CC(N)C(=O)NC1C(C)(C)SC1(C)C	2202.5	Standard polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide	CC(N)C(=O)NC1C(C)(C)SC1(C)C	1509.1	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide	CC(N)C(=O)NC1C(C)(C)SC1(C)C	1580.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	1760.4	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	1619.3	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TMS,isomer #2	CC(N)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	1595.9	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TMS,isomer #2	CC(N)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	1699.4	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N([Si](C)(C)C)[Si](C)(C)C	1896.9	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N([Si](C)(C)C)[Si](C)(C)C	1831.5	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	1727.9	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	1768.3	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,3TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1891.5	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,3TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1945.4	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2012.0	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	1889.8	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TBDMS,isomer #2	CC(N)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	1869.7	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,1TBDMS,isomer #2	CC(N)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	1931.0	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TBDMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2346.8	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TBDMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2297.8	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	2189.4	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,2TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	2250.3	Standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,3TBDMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2576.3	Semi standard non polar	33892256
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide,3TBDMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2593.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-a3654a9171dffe9aaa7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 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 - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 10V, Positive-QTOF	splash10-00kf-3890000000-93e98c22ace98949a5c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 20V, Positive-QTOF	splash10-0006-9600000000-91eaa304233005ca9ce0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 40V, Positive-QTOF	splash10-01b9-9600000000-0fa8c6801306a83c278a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 10V, Negative-QTOF	splash10-00fu-7900000000-7019ddc44a65e4b476b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 20V, Negative-QTOF	splash10-00y3-9810000000-531e6485dfb3a70403be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 40V, Negative-QTOF	splash10-00b9-6900000000-568719e5ffca1a1007d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 10V, Negative-QTOF	splash10-014i-0090000000-0d76405470aa800ffa18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 20V, Negative-QTOF	splash10-00xr-9460000000-7af6710141ed38eadd53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 40V, Negative-QTOF	splash10-0006-4900000000-ff28778d54fc1fd5fb83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 10V, Positive-QTOF	splash10-014j-0960000000-5917b5b9fd2638b86895	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 20V, Positive-QTOF	splash10-0006-9510000000-25c987c6bcdda65ebfb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide 40V, Positive-QTOF	splash10-0006-9100000000-4534411dd7669bab1a27	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013491

KNApSAcK ID

Not Available

Chemspider ID

13426068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13362142

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide (HMDB0034910)

MOL for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

3D MOL for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

3D SDF for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

3D-SDF for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

PDB for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

3D PDB for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

SMILES for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

INCHI for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

Structure for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

3D Structure for HMDB0034910 ((R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra