NP-MRD: Showing NP-Card for trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate (NP0293897)

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Record Information

Version

2.0

Created at

2022-09-10 02:09:51 UTC

Updated at

2022-09-10 02:09:51 UTC

NP-MRD ID

NP0293897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate

Description

Trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate is found in Chroomonas salina. Based on a literature review very few articles have been published on trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204092D          

 27 26  0  0  0  0            999 V2000
    1.7605   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
    3.2502   -2.7636    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -2.3351   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -2.9565   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.9100   -0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5643   -0.4095    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.1298    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.6402    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.1673    2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.8382    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5354    0.6450    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.0571   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.7620   -0.4089 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.3091    3.3879   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    3.3026    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.5035    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.3256    1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -2.4422    0.0610 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.3560   -2.2845   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -2.1857   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -4.2172    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.1732   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -0.7647   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    1.2000   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    2.0388   -0.4409 Si  0  0  0  0  0  4  0  0  0  0  0  0
    4.8253    3.6130   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    0.9239   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    2.4386    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -3.3024    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -3.5283    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -2.0004    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -2.5827   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -4.0520   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.6145   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.7465   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.6071    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.6834    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -0.9487   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -2.2053    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -0.7290    3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -2.2789    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.3246    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.2208    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.9290    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    3.7114   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    4.2730   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    2.6299   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    4.4156    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9546   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    3.0140    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    4.5308    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    2.8681    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    3.4156    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.9023   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -2.7413   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -1.2460   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8277   -1.9993    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -3.1186   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856   -1.3980   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -4.3405    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -4.6519    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.8343    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486    4.2257   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    4.1199   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    3.3097   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.2695   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.5386   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.2851   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    2.6184    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    3.2742    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    1.5362    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  6
 10 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
M  END


  Mrv1652309102204092D          

 27 26  0  0  0  0            999 V2000
    1.7605   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(CCOCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H43NO5Si3/c1-19(2)17(18(20)24-27(9,10)11)12-13-21-14-16(23-26(6,7)8)15-22-25(3,4)5/h16-17H,12-15H2,1-11H3

> <INCHI_KEY>
ZJHVGYWBNMZWCG-UHFFFAOYSA-N

> <FORMULA>
C18H43NO5Si3

> <MOLECULAR_WEIGHT>
437.799

> <EXACT_MASS>
437.244903094

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.277664839489205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate

> <JCHEM_LOGP>
4.1255000000000015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.369377056997629

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
102.64620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286  -0.357   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.620  -1.127   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.954  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621  -3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.956  -3.437   0.000  0.00  0.00           O+0
HETATM   12 Si   UNK     0      15.289  -2.667   0.000  0.00  0.00          Si+0
HETATM   13  C   UNK     0      16.623  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.519  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.059  -4.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.288  -4.977   0.000  0.00  0.00           O+0
HETATM   17 Si   UNK     0       9.955  -5.747   0.000  0.00  0.00          Si+0
HETATM   18  C   UNK     0       9.185  -4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.725  -7.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.621  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.286  -4.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.953  -2.667   0.000  0.00  0.00           O+0
HETATM   24 Si   UNK     0       0.619  -3.437   0.000  0.00  0.00          Si+0
HETATM   25  C   UNK     0      -0.715  -4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.151  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.389  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
Trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoic acid	Generator

Chemical Formula

C₁₈H₄₃NO₅Si₃

Average Mass

437.7990 Da

Monoisotopic Mass

437.24490 Da

IUPAC Name

trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate

Traditional Name

trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate

CAS Registry Number

Not Available

SMILES

CN(C)C(CCOCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C

InChI Identifier

InChI=1S/C18H43NO5Si3/c1-19(2)17(18(20)24-27(9,10)11)12-13-21-14-16(23-26(6,7)8)15-22-25(3,4)5/h16-17H,12-15H2,1-11H3

InChI Key

ZJHVGYWBNMZWCG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chroomonas salina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Trimethylsilyl ester
Glycerol ether
Trialkylheterosilane
Carboxylic acid salt
Tertiary amine
Silyl ether
Tertiary aliphatic amine
Dialkyl ether
Organoheterosilane
Ether
Monocarboxylic acid or derivatives
Organic metalloid salt
Organic nitrogen compound
Organosilicon compound
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.13	ChemAxon
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	102.65 m³·mol⁻¹	ChemAxon
Polarizability	48.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163022450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate (NP0293897)

MOL for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

3D MOL for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

3D SDF for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

3D-SDF for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

PDB for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

3D PDB for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

SMILES for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

INCHI for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

Structure for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)

3D Structure for NP0293897 (trimethylsilyl 4-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-(dimethylamino)butanoate)