NP-MRD: Showing NP-Card for 2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid (NP0305167)

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Record Information

Version

2.0

Created at

2022-09-10 20:45:38 UTC

Updated at

2022-09-10 20:45:38 UTC

NP-MRD ID

NP0305167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid

Description

2-({4-[(1-Hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.8191    1.5251    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    0.2071   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.9787    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3194   -1.1821    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.8895   -0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1602    0.0803    0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.3772    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.1063   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    1.2899   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    2.0019   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.7158   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    1.0111   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.6033   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.8675    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937    1.4574   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.0270    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -0.2255    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.9296    1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.3212   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.5428   -1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.4526   -2.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.9925   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.2283    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    1.5390    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    0.1877   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -0.0218    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -1.8896   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.2877    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -1.5533    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -2.0276    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.8689    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.7092    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.5935   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -1.4617   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -0.9929    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -1.1027   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    2.0243    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.4768    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    0.4495   -2.9159 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  5 19  1  0
 19 21  1  0
 19 20  2  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  8 33  1  0
 16 38  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 21 39  1  0
M  END


  Mrv1652309102222452D          

 21 21  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC1=CC(=O)C(=CC1=O)N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)

> <INCHI_KEY>
HONBKAYKRFUJAC-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.307

> <EXACT_MASS>
294.121571688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.63398286338658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid

> <JCHEM_LOGP>
1.1622791873333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.41537555101335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.760601572477355

> <JCHEM_PKA_STRONGEST_BASIC>
0.954873227047607

> <JCHEM_POLAR_SURFACE_AREA>
116.05999999999999

> <JCHEM_REFRACTIVITY>
77.1938

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic 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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.335   3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoate	Generator

Chemical Formula

C₁₄H₁₈N₂O₅

Average Mass

294.3070 Da

Monoisotopic Mass

294.12157 Da

IUPAC Name

2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid

Traditional Name

2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC1=CC(=O)C(=CC1=O)N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)

InChI Key

HONBKAYKRFUJAC-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 isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alpha-amino acid
P-benzoquinone
Quinone
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Vinylogous amide
Acetamide
Carboxamide group
Amino acid
Cyclic ketone
Secondary carboxylic acid amide
Ketone
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	1.16	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	0.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.19 m³·mol⁻¹	ChemAxon
Polarizability	29.63 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

76416375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid (NP0305167)

MOL for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

3D MOL for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

3D SDF for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

3D-SDF for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

PDB for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

3D PDB for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

SMILES for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

INCHI for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

Structure for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)

3D Structure for NP0305167 (2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoic acid)