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Showing NP-Card for 2,2-diamino-5-oxohexanoic acid (NP0293882)

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Record Information
Version2.0
Created at2022-09-10 02:08:27 UTC
Updated at2022-09-10 02:08:27 UTC
NP-MRD IDNP0293882
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2-diamino-5-oxohexanoic acid
DescriptionGamma-acetyldiaminobutyric acid, also known as γ-acetyldiaminobutyrate, 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. 2,2-diamino-5-oxohexanoic acid is found in Acaciella angustissima. 2,2-diamino-5-oxohexanoic acid was first documented in 2005 (PMID: 16156114). Based on a literature review very few articles have been published on gamma-acetyldiaminobutyric acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0293882 (2,2-diamino-5-oxohexanoic acid)


  Mrv1652309102204082D          

 11 10  0  0  0  0            999 V2000
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0293882 (2,2-diamino-5-oxohexanoic acid)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.4770   -0.0529   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.5668    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.4480    1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.0344   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.7456    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.0887    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.3405   -1.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -0.6619    0.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.3562    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.6713    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    2.3648   -0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -0.7442   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    0.9397    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.1616   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -0.1977   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.0638    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -0.6084    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.8103    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    0.0572   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.3835   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.1069    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.3849    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.3462   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
Download

3D SDF for NP0293882 (2,2-diamino-5-oxohexanoic acid)


  Mrv1652309102204082D          

 11 10  0  0  0  0            999 V2000
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293882

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-4(9)2-3-6(7,8)5(10)11/h2-3,7-8H2,1H3,(H,10,11)

> <INCHI_KEY>
KXKQHJVZECGDCE-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.173

> <EXACT_MASS>
160.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.628247401956642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-diamino-5-oxohexanoic acid

> <JCHEM_LOGP>
-3.3077976978313393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.76270319483128

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.019843550298581647

> <JCHEM_PKA_STRONGEST_BASIC>
7.701153715823064

> <JCHEM_POLAR_SURFACE_AREA>
106.41000000000001

> <JCHEM_REFRACTIVITY>
38.149100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,2-diamino-5-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0293882 (2,2-diamino-5-oxohexanoic acid)

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PDB for NP0293882 (2,2-diamino-5-oxohexanoic acid)
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       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.644   0.564   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0293882 (2,2-diamino-5-oxohexanoic acid)
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SMILES for NP0293882 (2,2-diamino-5-oxohexanoic acid)
CC(=O)CCC(N)(N)C(O)=O
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INCHI for NP0293882 (2,2-diamino-5-oxohexanoic acid)
InChI=1S/C6H12N2O3/c1-4(9)2-3-6(7,8)5(10)11/h2-3,7-8H2,1H3,(H,10,11)
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View in JSmol
Synonyms
ValueSource
g-AcetyldiaminobutyrateGenerator
g-Acetyldiaminobutyric acidGenerator
gamma-AcetyldiaminobutyrateGenerator
Γ-acetyldiaminobutyrateGenerator
Γ-acetyldiaminobutyric acidGenerator
Chemical FormulaC6H12N2O3
Average Mass160.1730 Da
Monoisotopic Mass160.08479 Da
IUPAC Name2,2-diamino-5-oxohexanoic acid
Traditional Name2,2-diamino-5-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CCC(N)(N)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-4(9)2-3-6(7,8)5(10)11/h2-3,7-8H2,1H3,(H,10,11)
InChI KeyKXKQHJVZECGDCE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acaciella angustissimaLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.3ChemAxon
pKa (Strongest Acidic)0.02ChemAxon
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.41 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.15 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22138199  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Vargas C, Kallimanis A, Koukkou AI, Calderon MI, Canovas D, Iglesias-Guerra F, Drainas C, Ventosa A, Nieto JJ: Contribution of chemical changes in membrane lipids to the osmoadaptation of the halophilic bacterium Chromohalobacter salexigens. Syst Appl Microbiol. 2005 Sep;28(7):571-81. doi: 10.1016/j.syapm.2005.03.014. [PubMed:16156114  ] 
  2. LOTUS database [Link]