NP-MRD: Showing NP-Card for n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0154829)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 11:48:03 UTC

Updated at

2022-09-02 11:48:03 UTC

NP-MRD ID

NP0154829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

Description

N-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid is found in Halichondria japonica. N-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522352D          

 29 29  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    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
  3  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
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.7969    4.4475    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    3.2573    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.2745    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.1107    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    0.3241    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -0.2787   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -1.2592    0.8552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3542   -2.4120    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.5126    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -2.5340    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.9550    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.2707    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -3.2563    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -3.0275    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -4.0459    0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -1.7726    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.6313   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7739   -1.0053   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    0.3362   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.4869   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    2.7458   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    2.8964   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    4.1676   -2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.7509   -2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    0.4921   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.8569    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -0.4126    1.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -0.6179    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    0.1062    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    4.2128   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    5.2754   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    4.8144    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    3.5270    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    2.7340   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.0233    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    2.8289    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    1.5249    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.4827    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.4551    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    0.9840   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.5010   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -0.8458   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.6441    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -3.1338    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -2.9456    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -2.0070    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.5260    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -4.2727    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -4.3553    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -4.4538   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.2636    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -4.2918    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.9102    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -2.6432   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.9721   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.6520   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3570   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    3.6406   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    4.6527   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    1.8535   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.4047   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -0.6240    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880    0.7185    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    0.7229    1.4784 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  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
M  END


  Mrv1533004171522352D          

 29 29  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    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
  3  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
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)

> <INCHI_KEY>
GGAGAVWBROLYIO-UHFFFAOYSA-N

> <FORMULA>
C24H35NO4

> <MOLECULAR_WEIGHT>
401.547

> <EXACT_MASS>
401.256608611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65556501284671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(4,6-dimethyldodeca-2,4-dienamido)-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.606726423333334

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185037347425741

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503762345518066

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44857006090258833

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
118.38649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(4,6-dimethyldodeca-2,4-dienamido)-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
N-[3-(4-Hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidate	Generator

Chemical Formula

C₂₄H₃₅NO₄

Average Mass

401.5470 Da

Monoisotopic Mass

401.25661 Da

IUPAC Name

methyl 2-(4,6-dimethyldodeca-2,4-dienamido)-3-(4-hydroxyphenyl)propanoate

Traditional Name

methyl 2-(4,6-dimethyldodeca-2,4-dienamido)-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)

InChI Key

GGAGAVWBROLYIO-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
Reniera japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.62	ALOGPS
logP	5.61	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	118.39 m³·mol⁻¹	ChemAxon
Polarizability	46.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

72772561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0154829)

MOL for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D MOL for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D SDF for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D-SDF for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

PDB for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D PDB for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

SMILES for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

INCHI for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

Structure for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D Structure for NP0154829 (n-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)