NP-MRD: Showing NP-Card for 4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid (NP0252895)

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Record Information

Version

2.0

Created at

2022-09-07 16:34:52 UTC

Updated at

2022-09-07 16:34:52 UTC

NP-MRD ID

NP0252895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid

Description

4,4,4-Trichloro-3-methyl-N-(4,4,4-trichloro-1-{[1-(C-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 4,4,4-Trichloro-3-methyl-N-(4,4,4-trichloro-1-{[1-(C-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507042D          

 27 26  0  0  0  0            999 V2000
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.7441    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 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

 50 49  0  0  0  0  0  0  0  0999 V2000
   -4.3043    0.2967    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.4448    1.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3661   -1.2361    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -2.6506    2.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.6009    3.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -1.2965   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -2.3836   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.1159   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.9692   -1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.0033   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720    1.3077   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4189   -0.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3076    2.6946    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    3.6804   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.3205   -3.0264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    4.9909   -1.1885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    4.0845   -0.4697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -0.2419   -1.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.3500   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.2180    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.5929   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.7718   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8734    0.4368    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -2.0745    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -2.0327    1.1720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -3.4299   -0.8801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.5160    1.4496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -0.4525    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.6992   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.0752    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.3152    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -3.0987    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -3.2947    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -2.2203   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -3.3397   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -2.4445    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.0936    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.1494   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.5238   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.1830   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    3.7307    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    2.0009    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.7021    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.3383   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.4238   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.3211   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -0.7555   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    0.3896    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    1.3371   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    0.5449    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 10  8  1  0
  8  9  2  0
  8  6  1  0
  6  7  1  0
  6  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 12 40  1  6
 11 38  1  0
 11 39  1  0
 10 37  1  1
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  6
 23 48  1  0
 23 49  1  0
 23 50  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 32  1  0
  4 33  1  0
M  END


  Mrv1533004161507042D          

 27 26  0  0  0  0            999 V2000
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.7441    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 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>
NP0252895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(NC(=O)CC(C)C(Cl)(Cl)Cl)C(=O)N(C)C(C)C(N)=O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H23Cl6N3O3/c1-7(14(16,17)18)5-10(13(27)24(4)9(3)12(22)26)23-11(25)6-8(2)15(19,20)21/h7-10H,5-6H2,1-4H3,(H2,22,26)(H,23,25)

> <INCHI_KEY>
MNDIWUDRDZWGIK-UHFFFAOYSA-N

> <FORMULA>
C15H23Cl6N3O3

> <MOLECULAR_WEIGHT>
506.07

> <EXACT_MASS>
502.9870578

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72003204183449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamoylethyl)-5,5,5-trichloro-N,4-dimethyl-2-(4,4,4-trichloro-3-methylbutanamido)pentanamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.6012917223333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266869399090737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657749272060798

> <JCHEM_PKA_STRONGEST_BASIC>
-1.665478302641389

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
112.13209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoylethyl)-5,5,5-trichloro-N,4-dimethyl-2-(4,4,4-trichloro-3-methylbutanamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264   1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.025   2.755   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.263   2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.595   5.541   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.159   3.437   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.699   6.105   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.932   2.461   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.264   0.151   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       6.724   0.151   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0       9.804   0.151   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0       8.264  -1.389   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   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
4,4,4-Trichloro-3-methyl-N-(4,4,4-trichloro-1-{[1-(C-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidate	Generator

Chemical Formula

C₁₅H₂₃Cl₆N₃O₃

Average Mass

506.0700 Da

Monoisotopic Mass

502.98706 Da

IUPAC Name

N-(1-carbamoylethyl)-5,5,5-trichloro-N,4-dimethyl-2-(4,4,4-trichloro-3-methylbutanamido)pentanamide

Traditional Name

N-(1-carbamoylethyl)-5,5,5-trichloro-N,4-dimethyl-2-(4,4,4-trichloro-3-methylbutanamido)pentanamide

CAS Registry Number

Not Available

SMILES

CC(CC(NC(=O)CC(C)C(Cl)(Cl)Cl)C(=O)N(C)C(C)C(N)=O)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C15H23Cl6N3O3/c1-7(14(16,17)18)5-10(13(27)24(4)9(3)12(22)26)23-11(25)6-8(2)15(19,20)21/h7-10H,5-6H2,1-4H3,(H2,22,26)(H,23,25)

InChI Key

MNDIWUDRDZWGIK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl chloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alkyl halide
Organic nitrogen compound
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	3.54	ALOGPS
logP	2.6	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.13 m³·mol⁻¹	ChemAxon
Polarizability	45.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

85163905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid (NP0252895)

MOL for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

3D MOL for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

3D SDF for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

3D-SDF for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

PDB for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

3D PDB for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

SMILES for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

INCHI for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

Structure for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)

3D Structure for NP0252895 (4,4,4-trichloro-3-methyl-n-(4,4,4-trichloro-1-{[1-(c-hydroxycarbonimidoyl)ethyl](methyl)carbamoyl}-3-methylbutyl)butanimidic acid)