NP-MRD: Showing NP-Card for 2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid (NP0199150)

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Record Information

Version

2.0

Created at

2022-09-04 17:43:58 UTC

Updated at

2022-09-04 17:43:59 UTC

NP-MRD ID

NP0199150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid

Description

SCHEMBL18285035 belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on SCHEMBL18285035.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219432D          

 32 33  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.1713   -0.2941    3.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.8500    2.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9863   -0.6105    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.6443    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7950    2.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.4059    2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.0685    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.2892    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -0.7002    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -2.0159    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -3.0078    2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -2.3529    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -3.6736    2.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.2240    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3876   -0.4981    0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -0.8178   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.9269   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -1.2503   -1.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.8085   -2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.8614   -3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -0.2159   -4.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.5589   -3.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.4308   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.7177   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.1576   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    3.0912   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    3.8298   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    3.6195   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    2.7057   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    2.5263   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    1.9456   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.0443   -2.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    0.8097    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.7991    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.3842    4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.9366    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    0.7093    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    1.3128    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -0.4462    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -3.9761    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -4.1690    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.8577    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.3146    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.9510   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.0246   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -2.3640   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -2.6336   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.0823   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -1.4681   -4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.0659   -4.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    0.3958   -5.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    2.6682   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    3.2513   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    4.5496    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    4.2267    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    1.8619   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.4480   -3.3011 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 12  6  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  1
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 32 57  1  0
M  END


  Mrv1652309042219432D          

 32 33  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(=O)C1=CC=CC(O)=C1O)C(N)C(O)=NCCCN=C(O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O8/c1-11(32-21(31)13-6-3-8-15(26)18(13)28)16(22)20(30)24-10-4-9-23-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10,22H2,1H3,(H,23,29)(H,24,30)

> <INCHI_KEY>
XMOBHOCBJPHBKD-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O8

> <MOLECULAR_WEIGHT>
447.444

> <EXACT_MASS>
447.164164777

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.02509226923459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(2,3-dihydroxybenzoyloxy)-N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid

> <JCHEM_LOGP>
1.0732244324247329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.324594583338568

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3199109916575944

> <JCHEM_PKA_STRONGEST_BASIC>
9.201662870926386

> <JCHEM_POLAR_SURFACE_AREA>
198.42

> <JCHEM_REFRACTIVITY>
114.89719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(2,3-dihydroxybenzoyloxy)-N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅N₃O₈

Average Mass

447.4440 Da

Monoisotopic Mass

447.16416 Da

IUPAC Name

2-amino-3-(2,3-dihydroxybenzoyloxy)-N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid

Traditional Name

2-amino-3-(2,3-dihydroxybenzoyloxy)-N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C1=CC=CC(O)=C1O)C(N)C(O)=NCCCN=C(O)C1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C21H25N3O8/c1-11(32-21(31)13-6-3-8-15(26)18(13)28)16(22)20(30)24-10-4-9-23-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10,22H2,1H3,(H,23,29)(H,24,30)

InChI Key

XMOBHOCBJPHBKD-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 alpha amino acid amides. These are amide derivatives of alpha amino acids.

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 acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzoate ester
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Benzenoid
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	1.07	ChemAxon
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.9 m³·mol⁻¹	ChemAxon
Polarizability	45.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

124111081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid (NP0199150)

MOL for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

3D MOL for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

3D SDF for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

3D-SDF for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

PDB for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

3D PDB for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

SMILES for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

INCHI for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

Structure for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)

3D Structure for NP0199150 (2-amino-3-(2,3-dihydroxybenzoyloxy)-n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)butanimidic acid)