NP-MRD: Showing NP-Card for 5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid (NP0291271)

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Record Information

Version

1.0

Created at

2022-09-09 22:17:49 UTC

Updated at

2022-09-09 22:17:49 UTC

NP-MRD ID

NP0291271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid

Description

5,5-Dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-[(1,3-thiazol-2-yl)methyl]pentanimidic acid 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. 5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid is found in Lamellodysidea herbacea. Based on a literature review very few articles have been published on 5,5-dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-[(1,3-thiazol-2-yl)methyl]pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200172D          

 26 26  0  0  0  0            999 V2000
    7.8676   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -3.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -4.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -5.1746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -3.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -2.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -0.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -1.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965   -3.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   -5.1746    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 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
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.1489    2.9557    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.7428    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6135    1.5887    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.1302   -0.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5951   -0.0684   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.1209    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -0.1294   -1.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -1.2438   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.5090    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -2.4750    0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -2.6148    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -1.7431    2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -0.7535    1.5375 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.6809   -1.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    1.1635   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -0.1898   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.6472    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.5944   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.5394   -0.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7290   -2.7814   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -1.9982   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -2.8532   -2.5230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -2.9979    0.1151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    4.0615    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    4.1689   -1.2150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    5.3321    1.1945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    3.5629    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    3.4566    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.9649    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.5882    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.7144    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.9120    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.8438   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -2.0723   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.1423   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -1.0986   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -3.4075    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -1.7126    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.4628   -3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.0390   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.3360   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.1497   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.2766   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.0667    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -3.6989   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -2.7121    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -2.8525   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -1.0762   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    4.2671    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 13  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  6
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  1
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 24 49  1  0
M  END


  Mrv1652309102200172D          

 26 26  0  0  0  0            999 V2000
    7.8676   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -3.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -4.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -5.1746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -3.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -2.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -0.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -1.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965   -3.9371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   -5.1746    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 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
M  END
> <DATABASE_ID>
NP0291271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(N(C)C(=O)CC(C)C(Cl)Cl)C(O)=NCC1=NC=CS1)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)

> <INCHI_KEY>
UTMCZQWBPGZOMZ-UHFFFAOYSA-N

> <FORMULA>
C16H23Cl4N3O2S

> <MOLECULAR_WEIGHT>
463.24

> <EXACT_MASS>
461.026509

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38032370296247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-[(1,3-thiazol-2-yl)methyl]pentanimidic acid

> <JCHEM_LOGP>
3.413603057928184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1655418358123906

> <JCHEM_PKA_STRONGEST_BASIC>
4.048706168467228

> <JCHEM_POLAR_SURFACE_AREA>
65.79

> <JCHEM_REFRACTIVITY>
108.70049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanimidic acid

> <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      14.686  -5.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.686  -7.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.352  -8.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.019  -7.349   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.019  -5.809   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      10.685  -8.119   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.685  -9.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.351  -7.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.018  -8.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.684  -7.349   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.684  -5.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.350  -8.119   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       5.350  -9.659   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       4.017  -7.349   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       9.351  -5.809   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.018  -5.039   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      10.685  -5.039   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.685  -3.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.019  -2.729   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.180  -1.198   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.686  -0.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.456  -2.211   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      13.426  -3.356   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0      16.020  -8.119   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      17.354  -7.349   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      16.020  -9.659   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
5,5-Dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-[(1,3-thiazol-2-yl)methyl]pentanimidate	Generator

Chemical Formula

C₁₆H₂₃Cl₄N₃O₂S

Average Mass

463.2400 Da

Monoisotopic Mass

461.02651 Da

IUPAC Name

5,5-dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-[(1,3-thiazol-2-yl)methyl]pentanimidic acid

Traditional Name

5,5-dichloro-2-(4,4-dichloro-N,3-dimethylbutanamido)-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(CC(N(C)C(=O)CC(C)C(Cl)Cl)C(O)=NCC1=NC=CS1)C(Cl)Cl

InChI Identifier

InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)

InChI Key

UTMCZQWBPGZOMZ-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
Lamellodysidea herbacea	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
Fatty amide
N-acyl-amine
Fatty acyl
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl chloride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.41	ChemAxon
pKa (Strongest Acidic)	2.17	ChemAxon
pKa (Strongest Basic)	4.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.79 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.7 m³·mol⁻¹	ChemAxon
Polarizability	44.38 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

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

73798225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid (NP0291271)

MOL for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

3D MOL for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

3D SDF for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

3D-SDF for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

PDB for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

3D PDB for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

SMILES for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

INCHI for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

Structure for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)

3D Structure for NP0291271 (5,5-dichloro-2-(4,4-dichloro-n,3-dimethylbutanamido)-4-methyl-n-(1,3-thiazol-2-ylmethyl)pentanimidic acid)